3-methyl-2-butanol
  • Penta International
    • Penta International Corporation
      Chemistry innovation
      At Penta, our products and services help businesses do business better.
      For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes.
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      Product(s):
      13-29900 dl-3-METHYL-2-BUTANOL, Kosher
       
  • SAFC Global
    • SAFC
      Complete Supply Chain
      The perfect blend of products and services that bring your creativity to life.
      Sigma-Aldrich is a leading Life Science and High Technology company dedicated to providing high-quality, safe and certified flavor ingredients with transparent and easily accessible documentation to customers around the globe. Sigma-Aldrich also provides a suite of analytical tools that allow food analysts to simplify sample preparation, cleanup and analysis steps, while increasing sensitivity to trace ingredients and harmful substances to meet regulations and quality standards.
      Email:Information
      US Email:Sales
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      Product(s):
      W370304 DL-3-Methyl-2-butanol
      MSDS
       
 
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3-methylbutan-2-ol (Click)
CAS Number: 598-75-4
ECHA EC Number:209-950-2
FDA UNII:93FF0F303R
Beilstein Number:1718800
MDL:MFCD00004527
FEMA Number:3703
CoE Number:11696
XlogP3:1.30 (est)
Molecular Weight:88.14984000
Formula:C5 H12 O
NMR Predictor:Predict
EFSA/JECFA Comments:JECFA evaluated 3-methyl-2-butanol (CASrn as in Register). (R)- or (S)- enantiomer not specified by CASrn in Register.
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
IBM Patents: Obtain
Pubchem Patents:Search
PubMed: Search
NCBI: Search
JECFA Food Flavoring:300  3-methyl-2-butanol
Flavis Number:02.111 (Old)
EU SANCO Food Flavourings:02.111  3-methylbutan-2-ol

FEMA Number:3703  3-methyl-2-butanol
FDA Mainterm: 3-METHYL-2-BUTANOL
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Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 98.00 to 100.00 % 
Food Chemicals Codex Listed:No
Specific Gravity:0.81800 @  25.00 °C.
Refractive Index:1.40900 @  20.00 °C.
Boiling Point: 112.00 to  114.00 °C. @ 760.00 mm Hg
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Organoleptic Properties:
Odor Type:fruity
Odor Description:
fruity
Odor Description:
at 1.00 %.  
impacting, musty, alcoholic, fuesl like, with nuances of vegetables, cider, cocoa and cheese
Mosciano, Gerard, (2009)
Taste Description:
at 10.00 ppm.  
impacting, musty, alcoholic, fusel like, with nuances of vegetables, cider, cocoa and cheese
Mosciano, Gerard, (2009)
  
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Cosmetic Information:
None found
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Suppliers:
CTC Organics
3-methyl-2-butanol
Parchem
3-methyl-2-butanol
Penta International
dl-3-METHYL-2-BUTANOL, Kosher
SAFC Global
DL-3-Methyl-2-butanol
Santa Cruz Biotechnology
3-Methyl-2-butanol
For experimental / research use only.
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Safety Information:
Oral/Parenteral Toxicity:
  Not determined
Dermal Toxicity:
  Not determined
Inhalation Toxicity:
  Not determined
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Safety in Use Information:
Category:flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU):0.49 (μg/capita/day)
Recommendation for 3-methyl-2-butanol usage levels up to:
 not for fragrance use.
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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
page or 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
page or 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
page or pdf
EPI System:View
Chemicalize.org:Calculate predicted properties
EPA Substance Registry Services (TSCA):598-75-4
EPA ACToR:Toxicology Data
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1105
WGK Germany:1
 3-methylbutan-2-ol
DTP/NCI:71162
Chemidplus:0000598754
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References:
 3-methylbutan-2-ol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:598-75-4
Pubchem (cid):11732
Pubchem (sid):134976185
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Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS):View
CHEMBL:View
Export Tariff Code:2905.15.0000
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Wikipedia: View
RSC Learn Chemistry: View
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Potential Blenders and core components note
None Found
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Potential Uses:
None Found
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Natural Occurrence in: note
 apple
 celery
GRIN Trop Picture
 cheese gruyere cheese
GRIN Trop Picture
 cheese swiss cheese
GRIN Trop Picture
 cider
 cocoa
GRIN Trop Picture
 elderberry juice
GRIN Trop Picture
 grape
 honey
 orange juice
GRIN Trop Picture
 plum
 soybean
GRIN Trop Picture
 strawberry
GRIN Trop Picture
 wine
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Synonyms:
sec-isoamyl 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
(±)-isopropyl methyl carbinol
isopropyl methyl carbinol
isopropylmethylcarbinol
 secondary isoamyl alcohol
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Articles:
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].
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click on the picture(s) below to
interact with the 3D model
Picture of molecule
Soluble in:
 alcohol
 water, 3.284e+004 mg/L @ 25 °C (est)
 water, 5.60E+04 mg/L @ 25 °C (exp)
Insoluble in:
 water
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