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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:55:41 UTC
Update Date2019-07-23 06:29:40 UTC
HMDB IDHMDB0039461
Secondary Accession Numbers
  • HMDB39461
Metabolite Identification
Common Name7-Methyl-3-octen-2-one
Description7-Methyl-3-octen-2-one, also known as fema 3868, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 7-Methyl-3-octen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 7-Methyl-3-octen-2-one is a floral and fruity tasting compound. Outside of the human body, 7-Methyl-3-octen-2-one has been detected, but not quantified in, milk and milk products. This could make 7-methyl-3-octen-2-one a potential biomarker for the consumption of these foods. Found in skimmed milk powder.
Structure
Data?1563863380
Synonyms
ValueSource
(3E)-7-Methyl-3-octen-2-oneHMDB
7-Methyloct-3-en-2-oneHMDB
FEMA 3868HMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(3E)-7-methyloct-3-en-2-one
Traditional Name(3E)-7-methyloct-3-en-2-one
CAS Registry Number33046-81-0
SMILES
CC(C)CC\C=C\C(C)=O
InChI Identifier
InChI=1S/C9H16O/c1-8(2)6-4-5-7-9(3)10/h5,7-8H,4,6H2,1-3H3/b7-5+
InChI KeyQFSMRIFNMXHJQK-FNORWQNLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

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 Solubility0.36 g/LALOGPS
logP2.85ALOGPS
logP2.87ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)19.85ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.87 m³·mol⁻¹ChemAxon
Polarizability17.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9100000000-cba029204e8eacfa7a44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-2900000000-770fcffb6b3c0cea3c51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ec-9600000000-1e87c70ca7313204f935Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0apl-9000000000-c34e50b120b08fc864d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-4baf08b51b4a2fe898f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-4900000000-ca1ee6f0af4a0f06ae0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9400000000-bb595acbf6182a26d7c0Spectrum
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 IDFDB019062
KNApSAcK IDNot Available
Chemspider ID4515601
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363231
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .