Record Information
Version1.0
Creation date2010-04-08 22:07:56 UTC
Update date2018-05-28 22:45:31 UTC
Primary IDFDB008130
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-2-Methyl-1-butanol
DescriptionIsolated from grapes, apples, tomatoes etc. (S)-2-Methyl-1-butanol is found in many foods, some of which are carrot, shallot, rose hip, and muskmelon.
CAS Number1565-80-6
Structure
Thumb
Synonyms
SynonymSource
2-Methyl butanol-1ChEBI
2-Methyl-1-butanolChEBI
2-Methyl-N-butanolChEBI
2-MethylbutanolChEBI
2-Methylbutyl alcoholChEBI
Active amyl alcoholChEBI
Active primary amyl alcoholChEBI
CH3CH2CH(CH3)CH2OHChEBI
Methyl-2-butan-1-olChEBI
Primary active amyl alcoholChEBI
Sec-butylcarbinolChEBI
(+/-)-2-methyl-1-butanolHMDB
(1)-2-Methylbutan-1-olHMDB
(S)-(-)-2-Methyl-1-butanolHMDB
(S)-2-Methylbutan-1-olHMDB
2-Methyl-(.+/-.)-1-butanolHMDB
2-Methyl-(2S)-1-butanolHMDB
2-Methyl-(S)-1-butanolHMDB
2-Methylbutan-1-olHMDB
D-2-METHYL-1-butanolHMDB
DL-2-Methyl-1-butanolHMDB
DL-2-METHYL-1-butanol, practHMDB
DL-Sec-butyl carbinolHMDB
L-2-Methyl-1-butanolHMDB
Sec-butyl carbinolHMDB
(+/-)-2-Methyl-1-butanolbiospider
(S)-2-Methyl-1-butanolbiospider
1-Butanol, 2-methyl-biospider
1-Butanol, 2-methyl-, (.+/-.)-biospider
1-Butanol, 2-methyl-, (2S)-biospider
1-Butanol, 2-methyl-, (S)-biospider
2-methyl butanol-1biospider
2-methyl-n-butanolbiospider
2-methylbutan-1-olbiospider
2-methylbutanolbiospider
2-methylbutyl alcoholbiospider
D-2-METHYL-1-BUTANOLbiospider
DL-2-METHYL-1-BUTANOL, PRACTbiospider
DL-sec-butyl carbinolbiospider
l-2-Methyl-1-butanolbiospider
methyl-2-butan-1-olbiospider
Predicted Properties
PropertyValueSource
Water Solubility42 g/LALOGPS
logP1.24ALOGPS
logP1.17ChemAxon
logS-0.32ALOGPS
pKa (Strongest Acidic)17.5ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.61 m³·mol⁻¹ChemAxon
Polarizability10.99 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H12O
IUPAC name2-methylbutan-1-ol
InChI IdentifierInChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
InChI KeyQPRQEDXDYOZYLA-UHFFFAOYSA-N
Isomeric SMILESCCC(C)CO
Average Molecular Weight88.1482
Monoisotopic Molecular Weight88.088815006
Classification
Description belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 PointBp 128°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D -6.7 (c, 1 in EtOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-4710deb4dee4bfd03754View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-7171709ce52ea140418dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-69d3eb6fa5d3cbace4d2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-4710deb4dee4bfd03754View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-7171709ce52ea140418dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-69d3eb6fa5d3cbace4d2View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-02e9885c21b53d9d6349View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fi1-9400000000-11c9785b27e999fdfef3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-9000000000-128169279e6dbc93647dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-dc20fc6a9edf20c015c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-c22c4d3aed422eaa3d6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-9000000000-128169279e6dbc93647dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-dc20fc6a9edf20c015c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-c22c4d3aed422eaa3d6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-3755227e402feb51b4deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-fcef5652b712c7416e06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-52f93c4b7493a853c052View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-3755227e402feb51b4deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-fcef5652b712c7416e06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-52f93c4b7493a853c052View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-354c4fb764d5125305e7View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID8398
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8723
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31527
CRC / DFC (Dictionary of Food Compounds) IDHDG28-J:DCL37-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID1565-80-6
GoodScent IDrw1142101
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
malt
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. 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