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3-methyl-2-butanol

Chemical Structure

General Material Information

Preferred name 3-methyl-2-butanol
Trivial Name 3-Methyl-2-butanol
Short Description 3-methylbutan-2-ol
Formula C5 H12 O
CAS Number 598-75-4
FEMA Number 3703
Flavis Number 2.111
ECHA Number 209-950-2
FDA UNII 93FF0F303R
Nikkaji Number J43.343H
Beilstein Number 1718800
MDL MFCD00004527
COE Number 11696
NMR Predictor External link
JECFA Food Flavoring 300 3-methyl-2-butanol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 598-75-4 ; 3-METHYL-2-BUTANOL
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
  • 2-Butanol, 3-methyl-
  • sec-Isoamyl alcohol
  • 1,2-Dimethylpropanol
  • 2-Methyl-3-butanol
  • 1,2-Dimethyl-1-propanol
  • (±)-3-Methyl-2-butanol
  • (±)-2-Methyl-3-Butanol
  • NSC 71162
  • 1,2-Dimethylpropyl alcohol

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

3-methylbutan-2-ol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:598-75-4
Pubchem (cid):11732
Pubchem (sid):134976185
Publications by PubMed
Premicellar interaction of PEO-PPO-PEO triblock copolymers with partially hydrophobic alcohols: NMR study.
Kinetic study of the gas phase reactions of a series of alcohols with the NO3 radical.
Synthesis of short-chain diols and unsaturated alcohols from secondary alcohol substrates by the Rieske nonheme mononuclear iron oxygenase MdpJ.
Intensely luminescent homoleptic alkynyl decanuclear gold(I) clusters and their cationic octanuclear phosphine derivatives.
Microbial ethanol production: experimental study and multivariate evaluation.
The in-situ solid-state NMR spectroscopy investigation of alcoholic lactose suspensions.
Spectroscopic identification of amyl alcohol hydrates through free OH observation.
Relative and absolute kinetic studies of 2-butanol and related alcohols with tropospheric Cl atoms.
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.
Theoretical study of the stereoselective additions of chiral alcohols to ketenes.
Volatile metabolites produced by three strains of Stachybotrys chartarum cultivated on rice and gypsum board.
Substrate entropy in enzyme enantioselectivity: an experimental and molecular modeling study of a lipase.
Size as a parameter for solvent effects on Candida antarctica lipase B enantioselectivity.
Enantioseparation of chiral amino acids as the N(O,S)-ethoxycarbonylated diastereomeric esters by achiral dual-capillary column gas chromatography.
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?
Rational design of enantioselective enzymes requires considerations of entropy.
Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in melón de olor fruit pulp (Sicana odorifera).
Enantioselectivity in Candida antarctica lipase B: a molecular dynamics study.
Reactions of hydroxyl radicals with alkenes in low-temperature matrices.
Molecular modeling of the enantioselectivity in lipase-catalyzed transesterification reactions.
[Metabolism and toxicity of n-pentane and isopentane].
Aflatoxin production in cultures of Aspergillus flavus incubated in atmospheres containing selected cotton leaf-derived volatiles.
Stereospecific oxidation of secondary alcohols by human alcohol dehydrogenases.
[A micro method for the determination of the configuration of histidine in peptides: evidence for partial racemization during peptide synthesis (author's transl)].
Chromatographic separation of diastereoisomeric esters-II Mandelates and lactates of 2-methylbutanol-1, 3-methylbutanol-2, pentanol-2 and hexanol-2.
[Pharmacological study of 2-(2,4-dimethoxyphenyl)-3-methyl-2-butanol].
[Determination of 3-methyl-2-butanol and 3-pentanol in the products of alcohol fermentation].

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB33777
FooDB:FDB011931
YMDB (Yeast Metabolome Database):YMDB01346
Export Tariff Code:2905.19.1000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 88.149841308594
Specific gravity @ 20 °C
Pounds per Gallon 6.806 to 6.864
Refractive Index 1.406 to 1.411 @ 20 °C
Boiling Point 112 to 114°C @ 760 mm Hg
Vapor Pressure 10.57 mmHg @ 25 °C
Flash Point TCC Value 26.67 °C TCC
logP (o/w) 1.28
Shelf life 12 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
alcohol Yes
water, 3.284e+004 mg/L @ 25 °C (est) Yes
water, 5.60E+04 mg/L @ 25 °C (exp) Yes

Organoleptic Properties

Odor Type: Fruity
musty, alcoholic, fusel, vegetable, cider, cocoa, cheesy
General comment Fruity
Mosciano, Gerard, (2009) At 1.00 %. impacting, musty, alcoholic, fuesl like, with nuances of vegetables, cider, cocoa and cheese
VCF-online.nl Green apple, solvent
Flavor Type: Fusel
musty, alcoholic, fusel, vegetable, cider, cocoa, cheesy
Mosciano, Gerard, (2009) At 10.00 ppm. impacting, musty, alcoholic, fusel like, with nuances of vegetables, cider, cocoa and cheese

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 10 - Flammable.
R 20 - Harmful by inhalation.
R 37 - Irritating to respiratory system.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 46 - If swallowed, seek medical advice immediately and show this container or label.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

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)
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 13
Click here to view publication 13
average usual ppmaverage maximum ppm
baked goods: -20.00000
beverages(nonalcoholic): -1.00000
beverages(alcoholic): -5.00000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -5.00000
fruit ices: --
gelatins / puddings: -5.00000
granulated sugar: --
gravies: --
hard candy: -10.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: -10.00000
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: --

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 7 (FGE.07): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf

Flavouring Group Evaluation 7, Revision 1 (FGE.07Rev1): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 7, Revision 2 (FGE.07Rev2) : Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):598-75-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :11732
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1105
WGK Germany:1
3-methylbutan-2-ol
Chemidplus:0000598754