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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:06 UTC
Update Date2019-07-23 06:09:02 UTC
HMDB IDHMDB0031569
Secondary Accession Numbers
  • HMDB31569
Metabolite Identification
Common Name4-Methyl-1-phenyl-2-pentanone
Description4-Methyl-1-phenyl-2-pentanone, also known as benzyl isobutyl ketone or fema 2740, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 4-Methyl-1-phenyl-2-pentanone is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Methyl-1-phenyl-2-pentanone is a sweet, spice, and woody tasting compound. Outside of the human body,.
Structure
Data?1563862142
Synonyms
ValueSource
4-Methyl-1-phenylpentan-2-oneHMDB
Benzyl isobutyl ketoneHMDB
FEMA 2740HMDB
Isobutyl benzyl ketoneHMDB
IsopropylphenylacetoneHMDB
Chemical FormulaC12H16O
Average Molecular Weight176.2548
Monoisotopic Molecular Weight176.120115134
IUPAC Name4-methyl-1-phenylpentan-2-one
Traditional Name4-methyl-1-phenylpentan-2-one
CAS Registry Number5349-62-2
SMILES
CC(C)CC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyDTYGTEGDVPAKDA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.089 g/LALOGPS
logP3.05ALOGPS
logP3.37ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)15.71ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.69 m³·mol⁻¹ChemAxon
Polarizability20.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-e156660e62129dc155e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2900000000-5c38b42e7ccc6d14e0aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mo-9500000000-922a87b6ce17e19c11e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-01c811cb1078aef11b72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-060847e6aebb98126063Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4900000000-f4241b4041f46db7b7dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-055f-9300000000-45dd0b489bdf9bd70785Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008186
KNApSAcK IDNot Available
Chemspider ID190439
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound219672
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .