3-methyl-2-butanol

3-methylbutan-2-ol

CAS: 598-75-4 C5 H12 O MW: 88.14984000 fruity fusel

Identification

Name3-methyl-2-butanol
IUPAC3-methylbutan-2-ol
CAS Number598-75-4
EINECS209-950-2
FDA UNII93FF0F303R
Molecular FormulaC5 H12 O
Molecular Weight88.14984000
MDL NumberMFCD00004527
Nikkaji NumberJ43.343H
Beilstein1718800
CoE Number11696
XlogP31.30 (est)

Regulatory

JECFA Food Flavoring300 3-methyl-2-butanol
DG SANTE Food Flavourings02.111 3-methylbutan-2-ol
FEMA Number3703
FDANo longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF)598-75-4 ; 3-METHYL-2-BUTANOL

Physical Properties

Appearance colorless clear liquid (est)
Assay 98.00 to 100.00
Food Chemicals Codex Listed No
Specific Gravity 0.81700 to 0.82400 @ 20.00 °C.
Pounds per Gallon - (est). 6.806 to 6.864
Refractive Index 1.40600 to 1.41100 @ 20.00 °C.
Boiling Point 112.00 to 114.00 °C. @ 760.00 mm Hg
Vapor Pressure 10.570000 mmHg @ 25.00 °C. (est)
Flash Point 80.00 °F. TCC ( 26.67 °C. )
logP (o/w) 1.280
Shelf Life 12.00 month(s) or longer if stored properly.
Storage store in cool, dry place in tightly sealed containers, protected from heat and light.
Soluble in alcohol

Organoleptic Properties

Odor Description
fruity
at 1.00 %.
Taste Description at 10.00 ppm.

Safety Information

Preferred SDSView
European informationMost important hazard(s):
Oral/Parenteral ToxicityNot determined
Dermal ToxicityNot determined
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categoryflavoring agents
Recommendation for 3-methyl-2-butanol usage levels up tonot for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU)0.49 (μg/capita/day)
baked goods-
beverages(nonalcoholic)-
beverages(alcoholic)-
breakfast cereal-
cheese-
chewing gum-
condiments / relishes-
confectionery froastings-
egg products-
fats / oils-
fish products-
frozen dairy-
fruit ices-
gelatins / puddings-
granulated sugar-
gravies-
hard candy-
imitation dairy-
instant coffee / tea-
jams / jellies-
meat products-
milk products-
nut products-
other grains-
poultry-
processed fruits-
processed vegetables-
reconstituted vegetables-
seasonings / flavors-
snack foods-
soft candy-
soups-
sugar substitutes-
sweet sauces-

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Potential Uses

None Found

Natural Occurrence

apple fruit PMC celery cheese gruyere cheese PMC cheese swiss cheese PMC cider PMC cocoa elderberry fruit juice grape honey PMC orange fruit juice plum fruit soybean strawberry wild strawberry fruit wine

Synonyms

sec-iso amyl alcohol butan-2-ol, 3-methyl- 2- butanol, 3-methyl- 1,2- dimethyl-1-propanol 1,1- dimethyl-2-propanol 1,2- dimethylpropanol 3- methyl butan-2-ol methyl isopropyl carbinol DL-3- methyl-2-butanol dextro,laevo-3- methyl-2-butanol 2- methyl-3-butanol 3- methylbutan-2-ol methylisopropylcarbinol (±)-iso propyl methyl carbinol iso propyl methyl carbinol iso propylmethylcarbinol secondary isoamyl alcohol PubMed: Premicellar interaction of PEO-PPO-PEO triblock copolymers with partially hydrophobic alcohols: NMR study. PubMed: Kinetic study of the gas phase reactions of a series of alcohols with the NO3 radical. PubMed: Synthesis of short-chain diols and unsaturated alcohols from secondary alcohol substrates by the Rieske nonheme mononuclear iron oxygenase MdpJ. PubMed: Intensely luminescent homoleptic alkynyl decanuclear gold(I) clusters and their cationic octanuclear phosphine derivatives. PubMed: Microbial ethanol production: experimental study and multivariate evaluation. PubMed: The in-situ solid-state NMR spectroscopy investigation of alcoholic lactose suspensions. PubMed: Spectroscopic identification of amyl alcohol hydrates through free OH observation. PubMed: Relative and absolute kinetic studies of 2-butanol and related alcohols with tropospheric Cl atoms. PubMed: Isotope effects on the unimolecular dissociation of ionized 3-methyl-2-butanol: reactions via a long-lived C-H-C hydrogen-bridged ion-neutral complex. PubMed: Theoretical study of the stereoselective additions of chiral alcohols to ketenes. PubMed: Volatile metabolites produced by three strains of Stachybotrys chartarum cultivated on rice and gypsum board. PubMed: Substrate entropy in enzyme enantioselectivity: an experimental and molecular modeling study of a lipase. PubMed: Size as a parameter for solvent effects on Candida antarctica lipase B enantioselectivity. PubMed: Enantioseparation of chiral amino acids as the N(O,S)-ethoxycarbonylated diastereomeric esters by achiral dual-capillary column gas chromatography. PubMed: Determination of selected microbial volatile organic compounds by diffusive sampling and dual-column capillary GC-FID--a new feasible approach for the detection of an exposure to indoor mould fungi? PubMed: Rational design of enantioselective enzymes requires considerations of entropy. PubMed: Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in melón de olor fruit pulp (Sicana odorifera). PubMed: Enantioselectivity in Candida antarctica lipase B: a molecular dynamics study. PubMed: Reactions of hydroxyl radicals with alkenes in low-temperature matrices. PubMed: Molecular modeling of the enantioselectivity in lipase-catalyzed transesterification reactions. PubMed: [Metabolism and toxicity of n-pentane and isopentane]. PubMed: Aflatoxin production in cultures of Aspergillus flavus incubated in atmospheres containing selected cotton leaf-derived volatiles. PubMed: Stereospecific oxidation of secondary alcohols by human alcohol dehydrogenases. PubMed: [A micro method for the determination of the configuration of histidine in peptides: evidence for partial racemization during peptide synthesis (author's transl)]. PubMed: Chromatographic separation of diastereoisomeric esters-II Mandelates and lactates of 2-methylbutanol-1, 3-methylbutanol-2, pentanol-2 and hexanol-2. PubMed: [Pharmacological study of 2-(2,4-dimethoxyphenyl)-3-methyl-2-butanol]. PubMed: [Determination of 3-methyl-2-butanol and 3-pentanol in the products of alcohol fermentation].