Record Information
Version1.0
Creation date2010-04-08 22:09:54 UTC
Update date2019-11-26 03:05:46 UTC
Primary IDFDB011931
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methyl-2-butanol
Description3-Methyl-2-butanol, also known as (CH3)2chch(OH)CH3 or 1,2-dimethylpropanol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 3-Methyl-2-butanol is a fruity tasting compound. 3-Methyl-2-butanol is found, on average, in the highest concentration within beer. 3-Methyl-2-butanol has also been detected, but not quantified in, several different foods, such as alcoholic beverages, citrus, fruits, and pomes. This could make 3-methyl-2-butanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methyl-2-butanol.
CAS Number598-75-4
Structure
Thumb
Synonyms
SynonymSource
(+/-)-3-methyl-2-butanolChEBI
(CH3)2chch(OH)CH3ChEBI
1,2-Dimethyl-1-propanolChEBI
1,2-DimethylpropanolChEBI
2-Methyl-3-butanolChEBI
DL-3-Methyl-2-butanolChEBI
IsopropylmethylcarbinolChEBI
MethylisopropylcarbinolChEBI
Sec-isoamyl alcoholChEBI
(+)-3-Methyl-2-butanolHMDB
(S)-(+)-3-Methyl-2-butanolHMDB
3-Methyl butan-2-olHMDB
3-Methyl-(S)-2-butanolHMDB
3-Methyl-butan-2-olHMDB
3-Methylbutan-2-olHMDB
FEMA 3703HMDB
Isopropyl methyl carbinolHMDB
(CH3)2CHCH(OH)CH3biospider
2-Butanol, 3-methyl-biospider
2-Butanol, 3-methyl-, (S)-biospider
Butan-2-ol, 3-methyl-biospider
sec-Isoamyl alcoholdb_source
Predicted PropertiesNot Available
Chemical FormulaC5H12O
IUPAC name
InChI IdentifierInChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3
InChI KeyMXLMTQWGSQIYOW-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(C)O
Average Molecular Weight88.1482
Monoisotopic Molecular Weight88.088815006
Classification
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.13%; H 13.72%; O 18.15%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 112 oC
Experimental Water Solubility56 mg/mL at 25 oCBARTON,AFM (1984)
Experimental logP1.28HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Methyl-2-butanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-44d9d7a94ff7c2651021Spectrum
GC-MS3-Methyl-2-butanol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-44d9d7a94ff7c2651021Spectrum
Predicted GC-MS3-Methyl-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0007-9000000000-78770a4dfd4ab1616562Spectrum
Predicted GC-MS3-Methyl-2-butanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01b9-9600000000-1d779ee9179b0fcf504aSpectrum
Predicted GC-MS3-Methyl-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Methyl-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-9000000000-4ffd63b0ce27b825e1a42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-9000000000-786b15ebd2470655b1812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9000000000-3bafa42c637f0dc587652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-84df5a19c5fe06f511112016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-2d4f8096c4f2056b59422016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-9000000000-095d06adb318028450122016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-dd8f1f11d4928285c04e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-d19500853c2051ed857e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-974b32fa427a46bc6ce02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-d08e71ee8dc88f8b3c632021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fu-9000000000-25c97e1634d54d0061682021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ccb8f3acdd5694f9b66e2021-09-22View Spectrum
NMRNot Available
ChemSpider ID11239
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11732
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33777
CRC / DFC (Dictionary of Food Compounds) IDHBW44-Z:HBW44-Z
EAFUS ID2268
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037501
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference