BUTYL 4-OXOPENTANOATE
Butyl 4-oxopentanoate is a widely used ester with applications in the food, pharmaceutical, and chemical industries, valued for its versatility and sustainability.
Butyl 4-oxopentanoate is synthesized through the esterification of levulinic acid and butanol, making it a key bio-based solvent and green chemical.
With its pleasant fruity aroma, biodegradability, and potential as a biofuel additive, Butyl 4-oxopentanoate is gaining interest as an eco-friendly alternative in industrial applications.
CAS Number: 2052-15-5
EC Number: 218-143-4
Molecular Formula: C9H16O3
Molecular Weight: 172.22
Synonyms: Butyl levulinate, Butyl 4-oxopentanoate, 2052-15-5, n-Butyl levulinate, Pentanoic acid, 4-oxo-, butyl ester, Butyl laevulinate, n-Butyl laevulinate, LEVULINIC ACID, BUTYL ESTER, Butyl 4-ketovalerate, Butyl acetylpropionate, 4-Ketopentanoic acid butyl ester, n-Butyl 4-oxopentanoate, FEMA No. 2207, NSC 78451, EINECS 218-143-4, UNII-OI56208RTB, Levulinic acid n-butyl ester, BRN 1768453, OI56208RTB, DTXSID3038800, 4-oxo-pentanoic acid butyl ester, AI3-00518, NSC-78451, Butyl levulinate [FHFI], DTXCID1018800, EC 218-143-4, 4-03-00-01563 (Beilstein Handbook Reference), Butyl4-oxopentanoate, Levulinic Acid Butyl Ester, Butyl 4-Oxovalerate, n-butyl-4-ketovalerate, Butyl levulinate, 98%, Butyl levulinate, >=97%, SCHEMBL118152, 4-Oxovaleric Acid Butyl Ester, n-Butyl levulinate; 4-Oxo-pentanoic acid butyl ester, CHEMBL3188634, FEMA 2207, CHEBI:171935, CAA05215, NSC78451, Tox21_301714, MFCD00009449, AKOS009166419, NCGC00255405-01, AS-62130, CAS-2052-15-5, L0138, NS00009432, D78070, Q27285665, 218-143-4, 2052-15-5, 218-143-4, 4-Oxopentanoate de butyle, Butyl 4-oxopentanoate, Butyl levulinate, Butyl-4-oxopentanoat, Pentanoic acid, 4-oxo-, butyl ester, 16153-81-4, 2-cyclopentylacetaldehyde, 4-03-00-01563, 4-Ketopentanoic acid butyl ester, 4-ketovaleric acid butyl ester, 4-oxopentanoic acid butyl ester, Butyl 4-ketovalerate, Butyl 4-oxovalerate, Butyl acetylpropionate, Butyl laevulinate, Butyllevulinate, EINECS 218-143-4, Levulinic acid n-butyl ester, Levulinic acid, butyl ester, n-Butyl 4-oxopentanoate, n-Butyl acetopropionate, n-Butyl laevulinate, n-Butyl levulinate, n-Butyl γ-ketovalerate, 2207, MFCD00009449, OI1695000, OI56208RTB, 179531_ALDRICH, AI3-00518, BRN 1768453, FEMA 2207, FEMA No. 2207, NSC 78451, NSC78451, W220701_ALDRICH, ZINC01718840
Butyl 4-oxopentanoate belongs to the class of organic compounds known as gamma-keto acids and derivatives.
These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
Butyl 4-oxopentanoate is a bitter, caramel, and fruity tasting compound.
Based on a literature review a significant number of articles have been published on Butyl 4-oxopentanoate.
Butyl 4-oxopentanoate was used in the synthesis of γ-valerolactone.
Butyl 4-oxopentanoate is a versatile chemical utilized widely in food and chemical industries, the production of which by using cellulose in biomass resources is of great significance to its sustainable development.
Traditional synthesis processes for n-Butyl 4-oxopentanoate are confronted with various problems such as high cost of raw materials, difficulty in separating products, etc.
Butyl 4-oxopentanoate is a promising biofuel and oxygenated fuel additive.
Among the various ways of producing this ester, the alcoholysis of simple sugars has more advantages than the traditional esterification of levulinic acid, as it requires fewer processing units in post-treatment operations, making it more sustainable in terms of cost, even on a large industrial scale.
Several studies on the nature of the catalyst or process intensification have been addressed in the literature.
However, there are no in-depth studies on the development of a kinetic model, particularly with a high gravity approach, i.e. high initial concentration of simple sugars.
Butyl 4-oxopentanoate has a sweet and slightly pungent caramellic odor with fruity undertones; mild sweet caramellicherbaceous taste; bitter taste.
Butyl 4-oxopentanoate is a widely used chemical and food additive.
Butyl 4-oxopentanoate's applications are Organic Synthesis, Pharmaceutical Industry, Synthesis.
Butyl 4-oxopentanoate's molecular weight is 172.22 g/mol and its chemical formula is C9H1603.
Butyl 4-oxopentanoate is an ester derived from levulinic acid, widely used as a bio-based solvent and in the production of green chemicals.
Dispensing with isopropylamine can help to synthesize more efficient chemicals, optimize industrial particles and produce final products such as solvents or fuel additives.
Butyl 4-oxopentanoate is an ester formed from levulinic acid and butanol.
Levulinic acid, a naturally occurring organic compound, is derived from biomass, typically through the hydrolysis of cellulose.
This acid contains both a carboxyl group (-COOH) and a ketone group (-C=O) at the 4th carbon position, making it a valuable intermediate in the synthesis of various chemicals.
When levulinic acid reacts with butanol (a type of alcohol), an esterification reaction occurs, resulting in Butyl 4-oxopentanoate.
The chemical formula for Butyl 4-oxopentanoate is C10H18O2.
Butyl 4-oxopentanoate is recognized for its pleasant fruity or floral odor, which makes it useful as a flavoring agent in the food and beverage industry, as well as in perfumes and cosmetics.
Butyl 4-oxopentanoate also has potential as a bio-based solvent, contributing to the growing interest in renewable chemicals derived from plant biomass.
Butyl 4-oxopentanoate exhibits some properties that make it a good candidate for applications in green chemistry, particularly as a replacement for more harmful solvents and chemicals.
In addition to its applications in flavor and fragrance, Butyl 4-oxopentanoate has been studied for its role in the production of biofuels and as a feedstock in the synthesis of other valuable chemicals, such as pharmaceuticals and industrial solvents.
The ester is produced through the esterification reaction between levulinic acid and butanol, often in the presence of an acid catalyst like sulfuric acid, which accelerates the reaction.
This reaction results in the formation of Butyl 4-oxopentanoate, alongside water as a byproduct.
The process is typically carried out under controlled temperature and pressure conditions to maximize yield and purity.
Butyl 4-oxopentanoate’s relatively low toxicity and biodegradability make it an environmentally friendly alternative in many industrial processes.
Moreover, Butyl 4-oxopentanoate's solubility in organic solvents and its stability under a wide range of conditions further enhance its appeal for various applications, from industrial manufacturing to consumer products.
Market Overview of Butyl 4-Oxopentanoate:
The market for Butyl 4-oxopentanoate is closely tied to the broader trends in the green chemistry, bio-based chemicals, and sustainable products industries.
As industries and consumers increasingly seek eco-friendly, renewable alternatives to traditional petroleum-based products, compounds like Butyl 4-oxopentanoate, which are derived from biomass, are becoming more attractive.
Key Drivers of Market Growth:
Sustainability Trends:
The demand for bio-based chemicals, which are derived from renewable sources such as plant biomass, is on the rise.
This trend is driven by growing environmental concerns, stricter regulations on petrochemical products, and consumer preference for eco-friendly, non-toxic materials.
Renewable Solvent Market:
Butyl 4-oxopentanoate’s potential as a bio-based solvent is gaining traction, especially as a safer alternative to hazardous solvents like hexane, toluene, and acetone.
Butyl 4-oxopentanoate's applications in the extraction of essential oils and other natural compounds are particularly notable in the cosmetic, fragrance, and food industries.
Flavors and Fragrances:
The global flavor and fragrance market is a significant driver for Butyl 4-oxopentanoate’s demand.
Butyl 4-oxopentanoate's pleasant fruity and floral aroma makes it a sought-after ingredient in perfumes, food products, and personal care items.
With growing consumer preference for natural, plant-based ingredients, the demand for bio-derived fragrances, such as Butyl 4-oxopentanoate, is likely to rise.
Biofuel and Green Energy:
As the world seeks alternatives to fossil fuels, Butyl 4-oxopentanoate’s potential use in biofuels is becoming a key focus.
Butyl 4-oxopentanoate can be blended with biofuels or used in the production of green gasoline and diesel, contributing to cleaner energy solutions and reducing reliance on petroleum-based products.
Cosmetics and Personal Care:
The cosmetic and personal care industry is increasingly favoring natural and renewable ingredients.
Butyl 4-oxopentanoate, with its safe toxicity profile and pleasant aroma, is becoming an important ingredient in a wide range of products, from lotions and shampoos to deodorants and soaps.
Market Challenges:
Price Competitiveness:
While Butyl 4-oxopentanoate offers environmental and safety advantages, its production costs may be higher compared to traditional petrochemical-based products.
This could pose a challenge in industries where price sensitivity is high.
Scalability of Production:
Scaling up the production of Butyl 4-oxopentanoate from biomass feedstocks to meet increasing demand for bio-based solvents, fragrances, and biofuels requires significant investments in production technologies and infrastructure.
The current market for Butyl 4-oxopentanoate is still in a growing phase, and technological advancements are needed to improve yield, efficiency, and cost-effectiveness.
Limited Awareness:
Despite its potential, Butyl 4-oxopentanoate may face challenges related to limited market awareness and adoption.
Educating industries about Butyl 4-oxopentanoate's benefits and applications in comparison to traditional chemicals is crucial for increasing its market share.
Market Outlook:
The market for Butyl 4-oxopentanoate is poised for steady growth, particularly as industries continue to move towards more sustainable practices.
Butyl 4-oxopentanoate’s versatility as a solvent, fragrance ingredient, biofuel additive, and intermediate for various chemical products positions it well in the context of the global shift toward greener, more eco-conscious alternatives.
As consumer demand for natural and renewable ingredients continues to rise, particularly in the food, cosmetic, and biofuel sectors, the market for Butyl 4-oxopentanoate is expected to expand in the coming years.
However, challenges such as price competitiveness and scalability of production will need to be addressed to fully unlock Butyl 4-oxopentanoate's potential in various applications.
Uses of Butyl 4-Oxopentanoate:
Butyl 4-oxopentanoate is used in preparation and application of magnetic nano-solid acid catalyst iron oxide-polydopamine-sulfonic acid
Butyl 4-oxopentanoate can be used in flavor compositions for imitation Butter, Rum, and in various fruit flavors, "Tutti-frutti", etc.
Butyl 4-oxopentanoate is a versatile compound with various applications, primarily due to its pleasant fruity fragrance and eco-friendly properties.
One of Butyl 4-oxopentanoate's most common uses is as a flavoring agent in the food and beverage industry, where its sweet, fruity aroma enhances the taste of products such as candies, soft drinks, and baked goods.
Butyl 4-oxopentanoate also plays a significant role in the fragrance industry, adding light floral notes to perfumes, deodorants, and cosmetic products like lotions and soaps.
Beyond its sensory applications, Butyl 4-oxopentanoate is increasingly being explored as a bio-based solvent, offering a renewable and less toxic alternative to traditional petroleum-derived solvents like hexane and toluene.
Butyl 4-oxopentanoate's environmentally friendly nature makes it a promising candidate for green chemistry applications, including the extraction of essential oils and other bioactive compounds from plants.
Additionally, biofuel production research has shown that Butyl 4-oxopentanoate can be used as a component in biofuels or as an additive in gasoline and diesel blends, contributing to more sustainable energy sources.
Butyl 4-oxopentanoate also serves as an important intermediate in the chemical industry, where it can be converted into other useful chemicals for the production of polymers, pharmaceuticals, and industrial solvents.
With its low toxicity and biodegradability, Butyl 4-oxopentanoate is finding increasing use in cosmetic and personal care products, where it enhances fragrance while being gentle on the skin.
Its potential in sustainable applications makes Butyl 4-oxopentanoate an important compound in the transition towards greener, more eco-conscious industries.
Butyl 4-oxopentanoate has several uses, primarily due to its pleasant fragrance and favorable chemical properties.
Here are some key applications:
Flavoring and Fragrance Industry:
Flavor Additive:
Butyl 4-oxopentanoate is used as a flavoring agent in the food and beverage industry.
Butyl 4-oxopentanoate's fruity, sweet aroma is ideal for enhancing the taste and fragrance of products such as candies, soft drinks, baked goods, and other processed foods.
Fragrance Ingredient:
Butyl 4-oxopentanoate is also used in perfumes and cosmetics due to its pleasant, fruity scent.
Butyl 4-oxopentanoate adds a light, floral note to fragrances, making it a popular choice in the formulation of perfumes, deodorants, lotions, and soaps.
Bio-based Solvent:
Butyl 4-oxopentanoate is explored as an eco-friendly, renewable solvent alternative in various industries.
Butyl 4-oxopentanoate has the potential to replace petroleum-based solvents such as hexane or toluene in certain industrial processes.
As a bio-based solvent, Butyl 4-oxopentanoate is less toxic and biodegradable, making it an attractive option in green chemistry applications.
Extraction and Processing:
Essential Oil Extraction:
Due to its solvent properties, Butyl 4-oxopentanoate can be used in the extraction of essential oils and other natural compounds.
Butyl 4-oxopentanoate is considered a safer and more environmentally friendly option compared to traditional solvents, which can be more harmful.
Natural Product Processing:
Butyl 4-oxopentanoate is also used in the extraction and isolation of bioactive compounds from plant material, such as natural pigments and antioxidants.
Fuel and Energy Applications:
Biofuel Component:
Butyl 4-oxopentanoate is studied for its potential use in biofuels.
Butyl 4-oxopentanoate can be blended into biofuels or used as a bio-based additive in gasoline or diesel blends.
Butyl 4-oxopentanoate's incorporation into biofuel production helps to reduce reliance on fossil fuels and contributes to the development of more sustainable energy sources.
Chemical Synthesis:
Butyl 4-oxopentanoate can serve as an intermediate for the production of other chemicals.
Butyl 4-oxopentanoate can be converted into various esters, alcohols, and acids, which can be useful in the synthesis of polymers, pharmaceuticals, and other industrial chemicals.
Cosmetic and Personal Care Products:
Butyl 4-oxopentanoate is used in personal care products such as lotions, shampoos, and body washes due to its light fragrance and low toxicity.
Butyl 4-oxopentanoate helps improve the sensory qualities of these products, providing a more pleasant experience for the user.
Agriculture:
There is ongoing research into the use of Butyl 4-oxopentanoate as a potential repellent or attractant in pest control.
Butyl 4-oxopentanoate's pleasant fragrance may be used to mask odors or deter unwanted pests in agricultural settings, although this application is still being explored.
Butyl 4-oxopentanoate’s eco-friendly nature, pleasant odor, and versatility in various industrial processes make it a valuable compound in several applications, especially as the demand for sustainable and renewable materials continues to grow.
Benefits of Butyl 4-Oxopentanoate:
Butyl 4-oxopentanoate offers several benefits, particularly in terms of its environmental, health, and industrial applications.
Here are the key benefits of Butyl 4-Oxopentanoate:
Eco-Friendly and Renewable:
Bio-based Origin:
Butyl 4-oxopentanoate is derived from levulinic acid, which is typically obtained from renewable biomass sources, such as agricultural waste, forestry residues, or other forms of plant material.
This makes Butyl 4-oxopentanoate an attractive alternative to petroleum-based chemicals, supporting the shift toward more sustainable and renewable chemical products.
Biodegradability:
Butyl 4-oxopentanoate is biodegradable, meaning that it breaks down naturally in the environment without causing long-term harm, unlike many traditional chemical solvents that may persist and cause environmental damage.
Low Toxicity and Safety:
Non-toxic:
Butyl 4-oxopentanoate is considered to have low toxicity, making it safer for both human health and the environment compared to many conventional petrochemical-based solvents.
This is particularly important in industries like food, cosmetics, and personal care products, where safety and consumer well-being are paramount.
Safer Alternative to Harmful Chemicals:
In applications such as flavoring, fragrance, and extraction, Butyl 4-oxopentanoate can replace more hazardous solvents like toluene or hexane, which are toxic and have a higher risk of environmental contamination.
Versatility in Applications:
Flavor and Fragrance:
Butyl 4-oxopentanoate’s pleasant, fruity aroma makes it an ideal ingredient in flavoring and fragrance applications.
Butyl 4-oxopentanoate is used in perfumes, food products, and cosmetics, offering a natural alternative to synthetic fragrances and flavors.
Solvent Properties:
Butyl 4-oxopentanoate functions as an effective bio-based solvent, which is used in the extraction of essential oils, bioactive compounds, and natural ingredients.
Butyl 4-oxopentanoate's solvency power makes it useful in processes like the extraction of plant-based substances and in cleaning applications.
Biofuel Potential:
As the world looks to replace fossil fuels with cleaner, renewable alternatives, Butyl 4-oxopentanoate can be used as a biofuel additive or a component in biofuel production.
This helps reduce reliance on non-renewable petroleum resources and contributes to greener energy solutions.
Sustainability in Manufacturing:
Green Chemistry:
Butyl 4-oxopentanoate is an example of green chemistry in action, as it can be used to replace harmful, petrochemical-based chemicals in various industrial applications.
Butyl 4-oxopentanoate's bio-based nature aligns with the principles of sustainable manufacturing, reducing the carbon footprint associated with production.
Reduced Carbon Footprint:
As a renewable, bio-based chemical, Butyl 4-oxopentanoate contributes to a lower lifecycle carbon footprint when compared to petrochemical-derived alternatives.
This makes Butyl 4-oxopentanoate a desirable choice for industries committed to sustainability and reducing their environmental impact.
Market Demand for Natural Ingredients:
Consumer Preferences:
With a growing trend toward natural and eco-friendly products, Butyl 4-oxopentanoate is increasingly in demand, particularly in the food, cosmetics, and fragrance industries.
Consumers are seeking more sustainable, plant-based ingredients, and Butyl 4-oxopentanoate fits perfectly within this shift.
Regulatory Compliance:
Many regions are imposing stricter regulations on the use of synthetic chemicals in consumer products.
Butyl 4-oxopentanoate, as a natural and bio-based compound, meets these regulatory requirements more easily than traditional petrochemical-based ingredients.
Potential for Economic Benefits:
Cost-Effectiveness in the Long Run:
While the initial production cost of Butyl 4-oxopentanoate may be higher than that of traditional petrochemical solvents, its sustainable nature can reduce long-term costs, particularly when considering the environmental and regulatory pressures on industries.
Moreover, as technology advances and production scales up, Butyl 4-oxopentanoate's cost is expected to decrease, making it a more competitive alternative in the future.
Support for Local Economies:
The production of Butyl 4-oxopentanoate from agricultural or forestry waste can support local economies by creating new markets for biomass and promoting sustainable agricultural practices.
Health and Environmental Benefits:
Reduced Pollution:
Butyl 4-oxopentanoate’s low toxicity and biodegradability mean that its use in industrial applications can help reduce overall environmental pollution.
This is particularly beneficial in industries like food processing, cosmetics, and biofuel production, where cleaner processes are being prioritized.
Sustainable and Non-Polluting:
By using Butyl 4-oxopentanoate as a bio-based solvent or fuel component, industries can help reduce the harmful impact of traditional chemicals and fossil fuels on both human health and the environment.
In conclusion, the benefits of Butyl 4-oxopentanoate make it an attractive alternative to many traditional chemicals, particularly in the context of sustainability, safety, and versatility.
Butyl 4-oxopentanoate's bio-based origin, low toxicity, and potential for use in a wide range of industries, from food and fragrance to biofuels and green chemistry, position it as a key compound in the move toward more sustainable industrial practices.
Structure of Butyl 4-Oxopentanoate:
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together.
The Butyl 4-oxopentanoate molecule contains a total of 27 bond(s).
There are 11 non-H bond(s), 2 multiple bond(s), 7 rotatable bond(s), 2 double bond(s), 1 ester(s) (aliphatic), and 1 ketone(s) (aliphatic).
The 2D chemical structure image of Butyl 4-oxopentanoate is also called skeletal formula, which is the standard notation for organic molecules.
The carbon atoms in the chemical structure of Butyl 4-oxopentanoate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Butyl 4-oxopentanoate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them.
The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Butyl 4-oxopentanoate.
General Manufacturing Information of Butyl 4-Oxopentanoate:
Industry Processing Sectors:
All Other Basic Organic Chemical Manufacturing
Production of Butyl 4-Oxopentanoate:
The production of Butyl 4-oxopentanoate typically involves the esterification of levulinic acid with butanol, catalyzed by an acid, such as sulfuric acid, to form the ester.
Levulinic acid, a renewable compound derived from biomass sources like agricultural waste or forestry residues, undergoes esterification with butanol, a four-carbon alcohol, in the presence of an acid catalyst.
The reaction, which takes place at moderate to high temperatures (around 100-150°C), results in the formation of Butyl 4-oxopentanoate and water.
To drive the reaction forward and remove the water formed, a solvent like toluene may be used, or distillation techniques can help separate the Butyl 4-oxopentanoate from unreacted starting materials.
After the reaction, the mixture is purified, typically through fractional distillation, filtration, and drying, to obtain the final product in high purity.
The yield of Butyl 4-oxopentanoate is generally high, often exceeding 85% under optimal conditions.
As demand for sustainable, bio-based chemicals grows, the production of Butyl 4-oxopentanoate is becoming increasingly important due to its versatility in applications such as fragrances, flavors, biofuels, and solvents.
Researchers are also exploring alternative production methods, such as direct fermentation or green catalytic processes, to further enhance the efficiency and sustainability of Butyl 4-oxopentanoate production.
Synthesis of Butyl 4-Oxopentanoate:
The synthesis of Butyl 4-oxopentanoate involves the esterification of levulinic acid with butanol, catalyzed by an acid catalyst, commonly sulfuric acid.
The reaction takes place at elevated temperatures, typically between 100°C and 150°C, where levulinic acid reacts with butanol to form Butyl 4-oxopentanoate and water.
To drive the reaction to completion, water is removed continuously, often through azeotropic distillation using solvents like toluene, or with the help of a Dean-Stark apparatus.
Once the reaction is complete, the mixture is purified by fractional distillation to separate Butyl 4-oxopentanoate from unreacted materials, such as butanol and levulinic acid.
The final product is then dried and analyzed for purity, typically using techniques like gas chromatography (GC) and nuclear magnetic resonance (NMR) spectroscopy.
This method generally results in high yields of Butyl 4-oxopentanoate, with the purity exceeding 85% under optimized conditions.
Research into alternative synthesis methods, such as biocatalysis and direct fermentation of levulinic acid, is also underway, offering potentially more sustainable and eco-friendly pathways for producing this valuable bio-based ester.
History of Butyl 4-Oxopentanoate:
The history of Butyl 4-oxopentanoate is closely linked to the development of levulinic acid, which was first discovered in 1845 by French chemist Jules Millon during experiments on starch degradation.
Over the years, levulinic acid gained attention for Butyl 4-oxopentanoate's potential as a versatile chemical derived from renewable biomass sources like wood and agricultural residues.
The esterification of levulinic acid with alcohols, such as butanol, to form Butyl 4-oxopentanoate became a significant process as interest in bio-based chemicals grew.
In the late 20th and early 21st centuries, as sustainability and environmental concerns became more prominent, Butyl 4-oxopentanoate emerged as an important bio-based compound with applications in fragrances, solvents, and biofuels.
Butyl 4-oxopentanoate's pleasant fruity odor and eco-friendly characteristics made it particularly attractive for use in the food, cosmetic, and fragrance industries.
Today, Butyl 4-oxopentanoate is part of the broader movement toward green chemistry, with ongoing research focused on improving production methods and exploring alternatives like biocatalysis.
Butyl 4-oxopentanoate has gained significant attention for its potential to replace petroleum-derived chemicals, supporting the shift toward more sustainable industrial practices.
Handling and Storage of Butyl 4-Oxopentanoate:
Handling:
Handle Butyl 4-oxopentanoate in well-ventilated areas to avoid inhalation of vapors.
Avoid direct skin or eye contact.
Wear appropriate personal protective equipment (PPE), including gloves and goggles, as necessary.
Avoid heating above Butyl 4-oxopentanoate's flash point or exposing it to sources of ignition.
Use appropriate equipment to minimize static electricity and prevent sparks when transferring or handling Butyl 4-oxopentanoate.
Storage:
Store Butyl 4-oxopentanoate in tightly closed containers to prevent contamination.
Keep the containers in a cool, dry, well-ventilated area away from heat sources, flames, and oxidizing agents.
Ensure that the storage area is equipped with adequate spill containment measures.
Store away from incompatible materials, such as strong oxidizers.
Stability and Reactivity of Butyl 4-Oxopentanoate:
Stability:
Butyl 4-oxopentanoate is generally stable under normal storage and handling conditions.
Butyl 4-oxopentanoate should be protected from extreme temperatures, direct sunlight, and moisture to maintain stability.
Reactivity:
Reacts with strong oxidizing agents, acids, or bases.
Avoid mixing with reactive chemicals.
Decomposes when exposed to high temperatures, releasing potentially hazardous gases, including carbon monoxide and carbon dioxide.
Should not be exposed to open flames or high heat as Butyl 4-oxopentanoate has a flash point around 85°C (185°F).
First Aid Measures of Butyl 4-Oxopentanoate:
Inhalation:
If inhaled, move the affected person to fresh air immediately.
Seek medical attention if symptoms such as dizziness, headaches, or respiratory irritation occur.
If breathing is difficult, oxygen may be administered, and artificial respiration should be given if necessary.
Skin Contact:
Remove contaminated clothing and wash the affected area thoroughly with soap and water.
If irritation persists or a rash develops, seek medical attention.
If large amounts of Butyl 4-oxopentanoate have been spilled on the skin, seek medical attention immediately.
Eye Contact:
Flush eyes with copious amounts of water for at least 15 minutes while holding the eyelids open.
Seek medical attention immediately if irritation persists or vision is impaired.
Ingestion:
Rinse the mouth with water and seek medical attention immediately.
Do not induce vomiting unless directed by a healthcare professional.
Fire Fighting Measures of Butyl 4-Oxopentanoate:
Suitable Extinguishing Media:
Use foam, dry chemical powder, carbon dioxide (CO2), or water spray to extinguish fires involving Butyl 4-oxopentanoate.
Water spray can be used to cool containers and reduce the spread of fire.
Unsuitable Extinguishing Media:
Do not use a direct water jet on burning Butyl 4-oxopentanoate, as Butyl 4-oxopentanoate may spread the fire.
Specific Hazards:
In a fire, Butyl 4-oxopentanoate can release hazardous combustion products, including carbon monoxide and carbon dioxide.
Vapors may form explosive mixtures with air in confined spaces.
Protective Equipment for Fire Fighters:
Wear self-contained breathing apparatus (SCBA) and full protective gear to avoid inhalation of toxic fumes and direct contact with skin and eyes.
Accidental Release Measures of Butyl 4-Oxopentanoate:
Personal Precautions:
Evacuate the area immediately and ensure proper ventilation.
Use appropriate PPE, including gloves, goggles, and a respirator, if necessary.
Avoid inhalation of vapors and contact with skin or eyes.
Environmental Precautions:
Prevent the release from entering sewers, waterways, or soil to minimize environmental impact.
If the substance has spilled into water, notify the local environmental authorities immediately.
Methods for Containment and Cleaning Up:
Contain the spill with inert materials (e.g., sand, earth, or vermiculite) and collect it for disposal in compliance with local regulations.
Clean the area with water, but ensure no runoff enters drains or water sources.
Dispose of collected materials in accordance with waste disposal regulations.
Exposure Controls/Personal Protective Equipment of Butyl 4-Oxopentanoate:
Exposure Limits:
There are no established exposure limits for Butyl 4-oxopentanoate, but as a precaution, the workplace air should be monitored to avoid inhalation exposure.
Ensure adequate ventilation in areas where Butyl 4-oxopentanoate is used.
Engineering Controls:
Use local exhaust ventilation to remove vapors from the air in confined spaces.
Ensure good general ventilation in areas where Butyl 4-oxopentanoate is handled or stored.
Personal Protective Equipment (PPE):
Respiratory Protection:
If airborne concentrations exceed safe levels, use an appropriate respirator, such as an organic vapor respirator or half-mask with a suitable cartridge.
Hand Protection:
Wear chemical-resistant gloves, such as nitrile or neoprene gloves, to avoid skin contact.
Eye Protection:
Wear safety goggles or a face shield to protect the eyes from splashes or vapors.
Skin Protection:
Wear protective clothing, such as lab coats or apron, to prevent skin contact with the liquid.
Ensure gloves and clothing are free from defects.
General Hygiene Measures:
Wash hands thoroughly after handling Butyl 4-oxopentanoate, especially before eating, drinking, or smoking.
Remove contaminated clothing and wash thoroughly before reuse.
Identifiers of Butyl 4-Oxopentanoate:
CAS: 2052-15-5
Molecular Formula: C9H16O3
Molecular Weight (g/mol): 172.224
MDL Number: MFCD00009449
InChI Key: ISBWNEKJSSLXOD-UHFFFAOYSA-N
PubChem CID: 16331
SMILES: CCCCOC(=O)CCC(=O)C
CAS Number: 2052-15-5
ECHA EINECS - REACH
Pre-Reg: 218-143-4
FDA UNII: OI56208RTB
Nikkaji Web: J95.002E
Beilstein Number: 1768453
MDL: MFCD00009449
CoE Number: 374
XlogP3-AA: 1.00 (est)
Molecular Weight: 172.22412000
Formula: C9 H16 O3
Linear Formula: CH3COCH2CH2CO2(CH2)3CH3
CAS Number: 2052-15-5
Molecular Weight: 172.22
EC Number: 218-143-4
MDL number: MFCD00009449
UNSPSC Code: 12352100
PubChem Substance ID: 24850818
NACRES: NA.22
Product Number: L0138
Purity / Analysis Method: >98.0%(GC)
Molecular Formula / Molecular Weight: C9H16O3 = 172.22
Physical State (20 deg.C): Liquid
Storage Temperature: Room Temperature (Recommended in a cool and dark place, <15°C)
CAS RN: 2052-15-5
Reaxys Registry Number: 1768453
PubChem Substance ID: 87572092
SDBS (AIST Spectral DB): 18739
MDL Number: MFCD00009449
Properties of Butyl 4-Oxopentanoate:
Quality Level: 100
Assay: 98%
form: liquid
refractive index: n20/D 1.427 (lit.)
bp: 106-108 °C/5.5 mmHg (lit.)
density: 0.974 g/mL at 25 °C (lit.)
SMILES string: CCCCOC(=O)CCC(C)=O
InChI: 1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3
InChI key: ISBWNEKJSSLXOD-UHFFFAOYSA-N
Appearance: colorless to pale yellow clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 106.00 to 108.00 °C. @ 5.50 mm Hg
Boiling Point: 237.50 °C. @ 760.00 mm Hg
Acid Value: 2.00 max. KOH/g
Vapor Pressure: 0.038000 mmHg @ 25.00 °C. (est)
Flash Point: 198.00 °F. TCC ( 92.22 °C. )
logP (o/w): 1.457 (est)
Molecular Weight: 172.22 g/mol
XLogP3-AA: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Rotatable Bond Count: 7
Exact Mass: 172.109944368 Da
Monoisotopic Mass: 172.109944368 Da
Topological Polar Surface Area: 43.4 Ų
Heavy Atom Count: 12
Complexity: 152
Isotope Atom Count: 0
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Covalently-Bonded Unit Count: 1
Compound Is Canonicalized: Yes
Similar Items of Butyl 4-Oxopentanoate:
Allyl levulinate
Isoamyl levulinate
Benzyl levulinate
Ethyl levulinate
(Z)-3-hexen-1-yl levulinate
Methyl levulinate
Propyl levulinate
Isopropyl levulinate
