3-methyl-2-butanol
3-methylbutan-2-ol
Identification
| Name | 3-methyl-2-butanol |
| IUPAC | 3-methylbutan-2-ol |
| CAS Number | 598-75-4 |
| EINECS | 209-950-2 |
| FDA UNII | 93FF0F303R |
| Molecular Formula | C5 H12 O |
| Molecular Weight | 88.14984000 |
| MDL Number | MFCD00004527 |
| Nikkaji Number | J43.343H |
| Beilstein | 1718800 |
| CoE Number | 11696 |
| XlogP3 | 1.30 (est) |
Regulatory
| JECFA Food Flavoring | 300 3-methyl-2-butanol |
| DG SANTE Food Flavourings | 02.111 3-methylbutan-2-ol |
| FEMA Number | 3703 |
| FDA | No 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 SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | Not determined |
| Dermal Toxicity | Not determined |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | flavoring agents |
| Recommendation for 3-methyl-2-butanol usage levels up to | not 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
Natural Occurrence
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].