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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:00 UTC
Update Date2019-07-23 06:08:59 UTC
HMDB IDHMDB0031550
Secondary Accession Numbers
  • HMDB31550
Metabolite Identification
Common Name5-Methyl-3-hexen-2-one
Description5-Methyl-3-hexen-2-one, also known as 3-hexen-2-one, 5-me or fema 3409, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 5-Methyl-3-hexen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 5-Methyl-3-hexen-2-one is a sweet, berry, and cheese tasting compound. Outside of the human body,.
Structure
Data?1563862139
Synonyms
ValueSource
(3E)-5-Methyl-3-hexen-2-oneHMDB
3-Hexen-2-one, 5-meHMDB
5-Methyl-hex-3-en-2-oneHMDB
FEMA 3409HMDB
IsobutylideneacetoneHMDB
Chemical FormulaC7H12O
Average Molecular Weight112.1696
Monoisotopic Molecular Weight112.088815006
IUPAC Name(3Z)-5-methylhex-3-en-2-one
Traditional Name(3Z)-5-methylhex-3-en-2-one
CAS Registry Number5166-53-0
SMILES
CC(C)\C=C/C(C)=O
InChI Identifier
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4-
InChI KeyIYMKNYVCXUEFJE-PLNGDYQASA-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

Source:

Biological location:

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 Solubility2.09 g/LALOGPS
logP1.56ALOGPS
logP1.98ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)19.84ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.67 m³·mol⁻¹ChemAxon
Polarizability13.4 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, Positivesplash10-05mp-9000000000-06c0c575a9e079d80dfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-9700000000-a03505da850ac54aa89bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-9400000000-e96255c49f30a86af0dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxv-9000000000-75052411fcf64a96ff1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-cb7b48ed63fb26bc5935Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-6900000000-372fd9f9f359b0028fa5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kg-9000000000-0f46553d1ca52555bbd3Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FoodDB IDFDB008161
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27796011
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.. .