Record Information
Version1.0
Creation date2010-04-08 22:09:54 UTC
Update date2018-05-29 18:27:53 UTC
Primary IDFDB011931
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methyl-2-butanol
Description3-Methyl-2-butanol is a flavouring ingredient. It is found in apple, cider, grape, honey, wine, orange juice and strawberry.
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 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
Chemical FormulaC5H12O
IUPAC name3-methylbutan-2-ol
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
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-44d9d7a94ff7c2651021View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-44d9d7a94ff7c2651021View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9000000000-78770a4dfd4ab1616562View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01b9-9600000000-1d779ee9179b0fcf504aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-9000000000-4ffd63b0ce27b825e1a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-9000000000-786b15ebd2470655b181View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9000000000-3bafa42c637f0dc58765View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-84df5a19c5fe06f51111View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-2d4f8096c4f2056b5942View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-9000000000-095d06adb31802845012View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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
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