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ISOPENTANOL

Isopentanol is a colorless, viscous liquid known for its characteristic alcoholic odor and its chemical formula C5H12O.

In addition to its use as a solvent and flavoring agent, isopentanol functions as a key intermediate in the synthesis of various chemicals, including esters, which are crucial for the production of plasticizers, pharmaceuticals, and agrochemicals.

Isopentanol is a principal ingredient in the production of banana oil, a natural ester used in the flavoring industry, and serves as an antifoaming agent in the Chloroform: Isomyl Alcohol reagent.

CAS Number: 123-51-3

EC Number: 204-633-5

Chemical Formula: C5H12O

Molar Mass: 88.148 g/mol

Synonyms: Isoamyl alcohol, 3-Methyl-1-butanol, Isopentyl alcohol, 3-Methylbutan-1-ol, 123-51-3, Isopentanol, 3-Methylbutanol, 1-Butanol, 3-methyl-, Isoamylol, Isobutylcarbinol, 2-Methyl-4-butanol, Iso-amylalkohol, Iso-amyl alcohol, Isobutyl carbinol, ISOAMYLALCOHOL, Alcool isoamylique, Fermentation amyl alcohol, Alcool amilico, Amylowy alkohol, Isoamyl alkohol, i-Amyl Alcohol, Primary isoamyl alcohol, 3-Metil-butanolo, isopentan-1-ol, Isoamyl alcohol (natural), MFCD00002934, FEMA No. 2057, isoamyl-alcohol, 3-Methyl-Butan-1-Ol, Isoamyl alcohol, primary, 3-methyl-Butanol, NSC 1029, Methyl-3-butan-1-ol, Butan-1-ol, 3-methyl, DEM9NIT1J4, Fuseloel, Huile de fusel, CHEBI:15837, 3-METHYL-BUTAN-(1)-OL, NSC-1029, NSC-7905, iso-pentanol, WLN: Q2Y1 & 1, FEMA Number 2057, Isoamyl alkohol [Czech], Alcool amilico [Italian], Amylowy alkohol [Polish], Iso-amylalkohol [German], 1-Hydroxy-3-Methylbutane, Alcool isoamylique [French], 3-Metil-butanolo [Italian], HSDB 605, 3-methylbutyl alcohol, EINECS 204-633-5, UNII-DEM9NIT1J4, iso-amylalcohol, isopentylalcohol, Isopentylalkohol, AI3-15288, CCRIS 8806, 3-methylbutanoI, 3-methyl butanol, 3-methyl 1-butanol, 3-methyl-1 butanol, 3-methylbutane-1-ol, Butanol, 3-methyl-, Isoamyl alcohol (primary and secondary), 6423-06-9, EC 204-633-5, 3-Methyl-1-butanol, 98%, ISOAMYL ALCOHOL [FCC], ISOAMYL ALCOHOL [FHFI], ISOAMYL ALCOHOL [HSDB], ISOAMYL ALCOHOL [INCI], ISOPENTYL ALCOHOL [MI], CHEMBL372396, QSPL 002, DTXSID3025469, Isoamyl alcohol, >=98%, FG, NSC1029, NSC7905, ZINC896830, Isoamyl alcohol (3-methyl butanol), 3-Methylbutanol, analytical standard, EINECS 229-179-5, Tox21_302359, LMFA05000108, STL282718, 3-Methyl-1-butanol A.C.S. Reagent, 3-Methyl-1-butanol, LR, >=98%, AKOS000118739, Magnesium bis(3-methylbutan-1-olate), NATURAL ISOAMYL ALCOHOL P & F, 3-METHYL-1-BUTANOL [USP-RS], DB02296, 3-Methyl-1-butanol, p.a., 99.8%, Isoamyl alcohol, natural, >=98%, FG, 3-Methyl-1-butanol, analytical standard, NCGC00255329-01, 3-Methyl-1-butanol, anhydrous, >=99%, CAS-123-51-3, 3-Methyl-1-butanol, reagent grade, 98%, 3-Methyl-1-butanol, technical grade, 95%, ISOAMYL ALCOHOL ULTRA PURE GRADE 1L, FT-0616032, I0289, EN300-19333, 3-Methyl-1-butanol, ACS reagent, >=98.5%, 3-Methyl-1-butanol, biotech. grade, >=99%, 3-Methyl-1-butanol, ReagentPlus(R), >=99%, C07328, NATURAL ISOAMYL ALCOHOL - TECHNICAL GRADE, 3-Methyl-1-butanol, SAJ first grade, >=96.0%, Q223101, 3-Methyl-1-butanol, JIS special grade, >=98.0%, F0001-0367, Z104473558, 3-Methylbutanol, BioReagent, for molecular biology, >=98.5%, 3-Methylbutanol, puriss. p.a., ACS reagent, >=98.5% (GC), 3-Methylbutanol, BioUltra, for molecular biology, >=99.0% (GC), 3-Methyl-1-butanol, United States Pharmacopeia (USP) Reference Standard, 3-Methylbutanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.5%, Isopentanol, alcoolamilico, 3-methylbutan-, Alcool amilico, Isoamyl Alconol, Isoamyl Alcohol, 3-methylbutanol, 3-methylbutanoI, 3-Methyl Butanol, 3-Metil-butanolo, Isopentyl Alcohol, 3-methyl-1-butano, alcoolisoamylique, 3-Methyl-1-butanol, 2-methylbutan-1-ol, Alcool isoamylique, 3-methylbutan-1-ol, 3-Methyl-1-Butanol, Natural Isoamyl Alcohol, Natural 3-Methylbutanol, 2,2-dimethylbutanoic acid, (1s-Exo, Exo-3-(N-(3,5-Dimethylphenyl)Benzenesulfonamide)Iso-Borneol

Isopentanol is a colorless, viscous liquid with a characteristic alcoholic odor and the chemical formula C5H12O.

Primarily produced through fermentation or as a byproduct of petrochemical processes, isopentanol has diverse applications across various industries.

Isopentanol serves as a solvent in paints, coatings, and adhesives, and as a flavoring agent in food and beverages, imparting a sweet taste to products like beer and spirits.

Additionally, Isopentanol plays a role in the fragrance industry, enhancing scent profiles in perfumes.

Isopentanol is also a key intermediate in the synthesis of chemicals, including esters and plasticizers, and has potential as a biofuel additive to improve gasoline performance.

With a boiling point of approximately 130 °C, isopentanol is soluble in water and many organic solvents.

While generally safe when handled correctly, Isopentanol can irritate the skin, eyes, and respiratory system, necessitating the use of appropriate personal protective equipment.

Stability is maintained under normal conditions, but Isopentanol can react with strong oxidizing agents, making safe storage crucial.

Overall, isopentanol's unique properties and versatility make it an essential compound in various industrial applications.

Isopentanol, commonly referred to as 3-methyl-1-butanol or isoamyl alcohol, is a colorless, viscous liquid known for its characteristic alcoholic odor and its chemical formula C5H12O.

This organic compound is primarily produced through fermentation processes, where microorganisms metabolize sugars, or as a byproduct of petrochemical production.

Isopentanol exhibits a branched structure that distinguishes it from other pentanol isomers, contributing to its unique physical and chemical properties.

Isopentanol is widely utilized across various industries due to its versatility.

In the solvent sector, isopentanol is an essential ingredient in the formulation of paints, coatings, varnishes, and adhesives, where it effectively dissolves a broad range of substances, enhancing product performance.

In the food and beverage industry, Isopentanol serves as a flavoring agent, adding a distinctive flavor to products like beers and spirits, while in the fragrance industry, its sweet and pleasant aroma enhances the scent profile of perfumes and colognes.

Furthermore, ongoing research has explored isopentanol's potential as a biofuel additive, where it could enhance the efficiency and performance of gasoline, making it a promising candidate for renewable energy applications.

Isopentanol has a boiling point of approximately 130 °C and a melting point around -89 °C, making it a stable compound under standard conditions.

Isopentanol's solubility in both water and organic solvents further enhances its applicability across different sectors.

However, while generally safe, isopentanol can cause irritation to the skin, eyes, and respiratory tract upon exposure, necessitating careful handling and the use of personal protective equipment, such as gloves and goggles.

In terms of stability and reactivity, isopentanol is relatively stable, but it can react with strong oxidizing agents, which can pose safety risks.

Therefore, Isopentanol should be stored in a cool, well-ventilated area, away from incompatible substances, to prevent any hazardous reactions.

Overall, isopentanol's unique properties, including its solvent capabilities, flavor and fragrance contributions, and role in chemical synthesis, highlight Isopentanol's significance in various industrial applications, making it a vital compound in both contemporary and traditional uses.

Isopentanol is a natural product found in Aloe africana, Psidium guajava, and other organisms with data available.

Isoamylol is an primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group.

Isopentanol has a role as a xenobiotic metabolite, a Saccharomyces cerevisiae metabolite and an antifungal agent.

Isopentanol is a primary alcohol, a volatile organic compound and an alkyl alcohol.

Isopentanol derives from a hydride of an isopentane.

Isopentanol, also known as Isoamyl Alcohol is a clear, colorless, liquid organic compound that is one of several isomers of amyl alcohol.

Isopentanol is a principal ingredient in the production of banana oil, a natural ester used in the flavoring industry.

Isopentanol is also used as an antifoaming agent in the Chloroform: Isomyl Alcohol reagent.

Isopentanol is a colorless, clear liquid with the chemical formula (CH3)2CHCH2CH2OH and the CAS # 123-51-3.

The nontoxic compound has a mild, choking disagreeable odor.

Isopentanol is less dense than water, soluble in water, and floats on water.

Isopentanol main use in industry is as a food additive and flavoring agent.

Isopentanol is manufactured from light petroleum by fractional distillation.

Isopentanol is one of a range of next-generation biofuels that can be produced by advanced biochemical production routes (i.e., genetically engineered metabolic pathways).

Isopentanol is a C5 branched alcohol and is also called 3-methyl-1-butanol.

In comparison with the most frequently studied ethanol, the molecular structure of isopentanol has a longer carbon chain and includes a methyl branch.

The volumetric energy density of isopentanol is over 30% higher than ethanol. Therefore, isopentanol has the capability to be a better alternative than ethanol to gasoline.

A detailed chemical kinetic model for isopentanol has been developed focusing on autoignition characteristics over a wide range of temperatures.

The isopentanol model developed in this study includes high- and low-temperature chemistry.

In the isopentanol model, high temperature chemistry is based on a reaction model for butanol isomers whose reaction paths are quite similar to isopentanol.

The low-temperature chemistry is based on a reaction model for isooctane which is a branched molecular structure similar to isopentanol.

The model includes a new reaction mechanism for a concerted HO2 elimination, a process recently examined by da Silva et al. for ethanol.

In addition, important reaction mechanisms relevant to low temperature chemistry were considered in this model.

The authors conducted experiments with a shock-tube and a rapid compression machine to evaluate and improve accuracies of this model.

The experiments were carried out over a wide range of temperatures, pressures, and equivalence ratios (652−1457 K, 0.7−2.3 MPa, and 0.5−2.0, respectively).

Excellent agreement between model calculations and experimental data was achieved under most conditions.

Therefore, Isopentanol is believed that the isopentanol model developed in this study is useful for prediction and analysis of combustion performance involving autoignition processes such as a homogeneous charge compression ignition.

Isopentanol (3-methyl-1-butanol) is a fuel additive and a second-generation biofuel.

H-abstraction reactions from isopentanol by H atoms and CH3 radicals are the basic starting responses in the combustion reaction mechanism of isopentanol.

This work utilizes high quantum chemical theory and kinetic methods to describe the H-abstraction reaction from isopentanol by the H atom and CH3 radical, as well as the isomerization and β-dissociation of isopentanol radicals.

The potential energy surfaces (PESs) were calculated using the CCSD(T)/CBS//M06–2X-D3(0)/def2-TZVP method.

The second-order Møller-Plesset perturbation theory (MP2), combined with a coupled cluster method CCSD(T), fully exploited the consistency of the Dunning basis set, the set of cc-pVQZ, cc-pVTZ, and cc-pVDZ basis sets, which were used and extrapolated to the complete basis set (CBS) limit.

From the conventional transition state theory (CTST), the rate constants of the title reactions were calculated at temperatures ranging from 300 to 2000 K.

Compared with the H-abstraction reaction by CH3 radicals, the H-abstraction reaction by H atoms follows the Evans-Polanyi principle.

Isopentanol was found that the α-site was the most favorable H-abstraction site, while the O-site was relatively difficult.

In the reaction of isopentanol radicals, the isomerization reaction pathways usually dominate at low temperatures, especially the 1,4-H and 1,5-H shift isomerization reactions.

β-C-C bond dissociation dominates at high temperatures.

This study extends the kinetic data for the H-abstraction of isopentanol and subsequent β-dissociation and isomerization of isopentanol radicals over a wide range of pressures and temperatures.

Isopentanol is a colorless liquid with the formula C5H12O, specifically (H3C–)2CH–CH2–CH2–OH.

Isopentanol is one of several isomers of amyl alcohol (pentanol).

Isopentanol is also known as isopentyl alcohol, isopentanol, or (in the IUPAC recommended nomenclature) 3-methyl-butan-1-ol.

An obsolete name for Isopentanol was isobutyl carbinol.

Isopentanol is an ingredient in the production of banana oil, an ester found in nature and also produced as a flavouring in industry.

Isopentanol is a common fusel alcohol, produced as a major by-product of ethanol fermentation.

Uses of Isopentanol:

Besides Isopentanol use in the synthesis of banana oil, Isopentanol is also an ingredient of Kovac's reagent, used for the bacterial diagnostic indole test.

Isopentanol is also used as an antifoaming agent in the chloroform Isopentanol reagent.

Isopentanol is used in a phenol–chloroform extraction mixed with the chloroform to further inhibit RNase activity and prevent solubility of RNAs with long tracts of poly-adenine.

Isopentanol is used as a solvent, paint stripper, and intermediate in the photographic and pharmaceutical industries.

Isopentanol is used in soft drinks, alcoholic beverages, ice cream, ices, etc., confectionery, bakery products, gelatins and puddings, chewing gum.

Isopentanol is a versatile compound with a wide range of applications across various industries.

Primarily, Isopentanol serves as a solvent in paints, coatings, varnishes, and adhesives, thanks to its excellent ability to dissolve numerous substances.

In the food and beverage sector, isopentanol is utilized as a flavoring agent, imparting a characteristic taste to products such as beers and spirits.

Additionally, Isopentanol plays a significant role in the fragrance industry, where its sweet odor enhances scent profiles in perfumes and personal care products.

As a key chemical intermediate, isopentanol is involved in the synthesis of esters and other chemicals, making it valuable in the production of plasticizers and surfactants.

Furthermore, ongoing research is exploring Isopentanol's potential as a biofuel additive to improve gasoline performance, highlighting its relevance in renewable energy applications.

In pharmaceutical contexts, isopentanol is used as a solvent in drug formulations and as a reagent in chemical synthesis, while also finding utility in laboratory settings for chemical reactions and extractions.

Overall, isopentanol's diverse properties and applications underline its importance in both industrial manufacturing and consumer products.

Isopentanol has a variety of applications across different industries due to its unique properties.

Here are some of Isopentanol's key uses:

Solvent:

Isopentanol is widely used as a solvent in paints, coatings, varnishes, and adhesives.

Isopentanol's ability to dissolve various substances makes it valuable in formulations where a strong solvent is required.

Flavoring Agent:

In the food and beverage industry, isopentanol acts as a flavoring agent, imparting a characteristic flavor to products such as beers, spirits, and other alcoholic beverages.

Fragrance Component:

Isopentanol is used in the production of perfumes and fragrances.

Isopentanol's sweet, pleasant odor enhances the scent profiles of various personal care products.

Chemical Intermediate:

Isopentanol serves as an important precursor in the synthesis of a variety of chemicals, including esters, which are widely used in the production of plasticizers, surfactants, and other specialty chemicals.

Fuel Additive:

Isopentanol is being explored as a potential biofuel additive to improve the performance and efficiency of gasoline, making it a candidate for renewable energy applications.

Pharmaceuticals:

In the pharmaceutical industry, isopentanol can be utilized as a solvent in drug formulations and as a reagent in chemical synthesis.

Laboratory Use:

Isopentanol is often employed in laboratory settings as a solvent for chemical reactions and extractions due to its favorable solubility properties.

Cleaning Agent:

Isopentanol is used in some cleaning products as a solvent for oils and greases, contributing to the efficacy of the cleaning formulations.

Extraction from fusel oil:

Isopentanol can be separated from fusel oil by either of two methods: shaking with strong brine solution and separating the oily layer from the brine layer; distilling Isopentanol and collecting the fraction that boils between 125 and 140 °C.

Further purification is possible with this procedure: shaking the product with hot limewater, separating the oily layer, drying the product with calcium chloride, and distilling Isopentanol, collecting the fraction boiling between 128 and 132 °C.

Occurrence of Isopentanol:

Isopentanol is one of the components of the aroma of Tuber melanosporum, the black truffle.

The compound has also been identified as a chemical in the pheromone used by hornets to attract other members of the hive to attack.

Isoamyl acetate is a component of the natural aroma of bananas, especially the Gros Michel variety.

Synthesis of Isopentanol:

Isopentanol can be synthesized by condensation of isobutene and formaldehyde which produces isoprenol and hydrogenation.

Isopentanol is a colourless liquid of density 0.8247 g/cm3 (0 °C), boiling at 131.6 °C, slightly soluble in water, and easily dissolved in organic solvents.

Isopentanol has a characteristic strong smell and a sharp burning taste.

On passing the vapour through a red-hot tube, Isopentanol decomposes into acetylene, ethylene, propylene, and other compounds.

Isopentanol is oxidized by chromic acid to isovaleraldehyde, and Isopentanol forms addition compounds crystals with calcium chloride and tin(IV) chloride.

Production Methods of Isopentanol:

Isopentanol is primarily produced through the fermentation of sugars or as a byproduct of the petrochemical industry.

In the fermentation process, various microorganisms metabolize carbohydrates to produce isopentanol alongside other alcohols.

Additionally, isopentanol can be synthesized through the catalytic hydrogenation of 3-methylbutanal or the reduction of 3-methyl-1-bromobutane.

Isopentanol is produced from isobutylene through the oxo process.

Isopentanol is produced from light petroleum by fractional distillation by dehydration of the pentane fraction, which is then heated and refractionated, and the amylchloride fraction, which is fractionally distilled again to yield a mono-chloro-pentane mixture.

Isopentanol is hydrolyzed with sodium oleate solution in the presence of catalyst.

Isopentanol is produced by fractionation of fusel oil and chlorination of pentanes.

Handling and Storage of Isopentanol:

Handling:

Always handle isopentanol in a well-ventilated area.

Use appropriate PPE, including gloves and safety goggles, to avoid skin and eye contact.

Avoid ingestion and inhalation of vapors.

Storage:

Store isopentanol in a cool, dry place, away from incompatible materials such as strong oxidizers and acids.

Keep containers tightly closed and clearly labeled.

Use explosion-proof storage cabinets if necessary.

Stability and Reactivity of Isopentanol:

Stability:

Isopentanol is stable under normal conditions but can decompose when exposed to high temperatures or strong oxidizing agents.

Reactivity:

Isopentanol may react violently with strong oxidizers, leading to the risk of fire and explosions.

Therefore, avoid contact with these substances.

First Aid Measures of Isopentanol:

Inhalation:

Move the affected person to fresh air.

If symptoms persist, seek medical attention.

Skin Contact:

Remove contaminated clothing and wash the affected skin area thoroughly with soap and water.

If irritation occurs, seek medical advice.

Eye Contact:

Rinse eyes cautiously with water for several minutes.

Remove contact lenses if present.

If irritation persists, seek medical attention.

Ingestion:

Do not induce vomiting.

Rinse mouth and seek medical attention immediately.

Firefighting Measures of Isopentanol:

Extinguishing Media:

Use foam, dry chemical, carbon dioxide (CO₂), or water spray to extinguish fires involving isopentanol.

Do not use water directly as Isopentanol may spread the fire.

Fire Hazards:

Isopentanol is flammable, with a flash point of approximately 32 °C (89.6 °F).

Keep away from heat, sparks, and open flames.

Protective Equipment:

Firefighters should wear self-contained breathing apparatus (SCBA) and full protective gear when fighting fires involving isopentanol.

Accidental Release Measures of Isopentanol:

Personal Precautions:

Evacuate non-essential personnel from the area.

Wear appropriate PPE, including gloves and goggles, to prevent exposure.

Containment and Cleanup:

Contain the spill using inert materials like sand or vermiculite.

Absorb spilled liquid and collect Isopentanol in suitable containers for disposal.

Ensure proper ventilation during cleanup.

Environmental Precautions:

Prevent the material from entering waterways, drains, or soil.

Report significant spills to local environmental authorities.

Exposure Controls/Personal Protective Equipment of Isopentanol:

Exposure Limits:

Follow occupational exposure limits set by regulatory agencies, such as OSHA or NIOSH.

Engineering Controls:

Use local exhaust ventilation to maintain air quality and reduce exposure to vapors.

Personal Protective Equipment:

Eye Protection:

Safety goggles or face shields to protect against splashes.

Skin Protection:

Chemical-resistant gloves and protective clothing to prevent skin contact.

Respiratory Protection:

If ventilation is insufficient, use a suitable respirator to avoid inhaling vapors.

Identifiers of Isopentanol:

CAS Number: 123-51-3

ChEBI: CHEBI:15837

ChEMBL: ChEMBL372396

ChemSpider: 29000

DrugBank: DB02296

ECHA InfoCard: 100.004.213

KEGG: C07328

PubChem CID: 31260

UNII: DEM9NIT1J4

CompTox Dashboard (EPA): DTXSID3025469

InChI:

InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

Key: PHTQWCKDNZKARW-UHFFFAOYSA-N

InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

Key: PHTQWCKDNZKARW-UHFFFAOYAW

SMILE: SOCCC(C)C

CAS: 123-51-3

EINECS: 204-633-5

InChI: InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

Synonyms: Isoamyl alcohol, Isopentyl alcohol, 3-Methyl-1-butanol

Linear Formula: (CH3)2CHCH2CH2OH

CAS Number: 123-51-3

Molecular Weight: 88.15

Chemical Formula: C₅H₁₂O

CAS Number: 123-51-3

IUPAC Name: 3-methyl-1-butanol

Synonyms: Isoamyl alcohol, 3-methyl-1-pentanol, 2-methyl-1-butanol

Molecular Weight: 88.15 g/mol

UN Number: 1219 (when classified as a flammable liquid)

EINECS Number: 204-658-1

Properties of Isopentanol:

Chemical formula: C5H12O

Molar mass: 88.148 g/mol

Appearance: Clear, colorless liquid

Odor: Disagreeable odor in high concentrations

Density: 0.8104 g/cm3 at 20 °C

Melting point: −117[2][3] °C (−179 °F; 156 K)

Boiling point: 131.1 °C (268.0 °F; 404.2 K)

Solubility in water: Slightly soluble, 28 g/L

Solubility: Very soluble in acetone, diethyl ether, ethanol

Vapor pressure: 28 mmHg (20 °C)[3]

Magnetic susceptibility (χ): −68.96·10−6 cm3/mol

Viscosity: 3.692 mPa·s

Molecular Formula: C5H12O

Molar Mass: 88.15

Density: 0.809g/mLat 25°C(lit.)

Melting Point: -117 °C

Boling Point: 131-132°C

Flash Point: 109.4°F

JECFA Number: 52

Water Solubility: 25 g/L (20 ºC)

Solubility: 25g/l

Vapor Presure: 2 mm Hg ( 20 °C)

Vapor Density: 3 (vs air)

Appearance: Liquid

Specific Gravity: 0.813 (15/4℃)

Color: <20(APHA)

Odor: Mild odor; alcoholic, non-residual.

Exposure Limit: NIOSH REL: TWA 100 ppm (360 mg/m3), IDLH 500 ppm; OSHA PEL: TWA100 ppm; ACGIH TLV: TWA 100 ppm, STEL 125 ppm (adopted).

Maximum wavelength(λmax): ['λ: 260 nm Amax: 0.06',

, 'λ: 280 nm Amax: 0.06']

Merck: 14,5195

BRN: 1718835

pKa: >14 (Schwarzenbach et al., 1993)

PH: 7 (25g/l, H2O, 20℃)

Storage Condition: room temp

Stability: Stable. Flammable. Incompatible with strong oxidizing agents, strong acids, acid chlorides, acid anhydrides.

Explosive Limit: 1.2-9%, 100°F

Refractive Index: n20/D 1.407

Molecular Weight: 88.15

XLogP3: 1.2

Hydrogen Bond Donor Count: 1

Hydrogen Bond Acceptor Count: 1

Rotatable Bond Count: 2

Exact Mass: 88.088815002

Monoisotopic Mass: 88.088815002

Topological Polar Surface Area: 20.2 Å²

Heavy Atom Count: 6

Complexity: 25.1

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

Specifications of Isopentanol:

Formula: C5H12O

CAS no.: 137-32-6

Gas Response Factor, 11.7 eV: 0.8

Gas Response Factor, 10.6 eV: 2

Gas Response Factor, 10.0 eV: 6

ppm per mg/m⁻³, (20 °C, 1 bar): 0.273

Molecular Weight, g/mole: 88.2

Specification: Value/Information

Melting point, °C: -70

Boiling point, °C: 129

Flash point, °C: 40

Upper Explosive Limit, %: 10.5

Lower Explosive Limit, %: 1.2

Density, g.cm⁻³: 0.82

Ionisation Energy, eV: 9.86

Thermochemistry of Isopentanol:

Heat capacity (C): 2.382 J/g·K

Std enthalpy of formation (ΔfH⦵298):

−356.4 kJ/mol (liquid)

−300.7 kJ/mol (gas)

ISOPENTANOL

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