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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:32:21 UTC
Update Date2019-07-23 06:14:18 UTC
HMDB IDHMDB0033777
Secondary Accession Numbers
  • HMDB33777
Metabolite Identification
Common Name3-Methyl-2-butanol
Description3-Methyl-2-butanol is found in alcoholic beverages. 3-Methyl-2-butanol is a flavouring ingredient. 3-Methyl-2-butanol is present in apple, cider, grape, honey, wine, orange juice and strawberry.
Structure
Data?1563862458
Synonyms
ValueSource
(+/-)-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
Chemical FormulaC5H12O
Average Molecular Weight88.1482
Monoisotopic Molecular Weight88.088815006
IUPAC Name3-methylbutan-2-ol
Traditional Name3-methyl-2-butanol
CAS Registry Number598-75-4
SMILES
CC(C)C(C)O
InChI Identifier
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3
InChI KeyMXLMTQWGSQIYOW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as secondary alcohols. These 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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility56 mg/mL at 25 °CNot Available
LogP1.28Not Available
Predicted Properties
PropertyValueSource
Water Solubility69.2 g/LALOGPS
logP0.89ALOGPS
logP1.14ChemAxon
logS-0.11ALOGPS
pKa (Strongest Acidic)18.18ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.42 m³·mol⁻¹ChemAxon
Polarizability10.9 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-44d9d7a94ff7c2651021JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-44d9d7a94ff7c2651021JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9000000000-78770a4dfd4ab1616562JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01b9-9600000000-1d779ee9179b0fcf504aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-9000000000-4ffd63b0ce27b825e1a4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-9000000000-786b15ebd2470655b181JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9000000000-3bafa42c637f0dc58765JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-84df5a19c5fe06f51111JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-2d4f8096c4f2056b5942JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-9000000000-095d06adb31802845012JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Children (1-13 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011931
KNApSAcK IDNot Available
Chemspider ID11239
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Methyl-2-butanol
METLIN IDNot Available
PubChem Compound11732
PDB IDNot Available
ChEBI ID77517
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .