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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:14 UTC
Update Date2023-02-21 17:20:55 UTC
HMDB IDHMDB0031590
Secondary Accession Numbers
  • HMDB31590
Metabolite Identification
Common Name3-Methyl-3-hepten-2-one
Description3-Methyl-3-hepten-2-one, also known as N-C3H7CH=c(CH3)C(=o)CH3, belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. Based on a literature review very few articles have been published on 3-Methyl-3-hepten-2-one.
Structure
Thumb
Synonyms
ValueSource
(3E)-3-Methyl-3-hepten-2-oneHMDB
N-C3H7CH=C(CH3)C(=o)CH3HMDB
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name(3E)-3-methylhept-3-en-2-one
Traditional Name(3E)-3-methylhept-3-en-2-one
CAS Registry Number39899-08-6
SMILES
CCC\C=C(/C)C(C)=O
InChI Identifier
InChI=1S/C8H14O/c1-4-5-6-7(2)8(3)9/h6H,4-5H2,1-3H3/b7-6+
InChI KeyIZBMUZVSTLWUTH-VOTSOKGWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-branched alpha,beta-unsaturated ketones
Alternative Parents
Substituents
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point179.32 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility935.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.088 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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
FooDB IDFDB008220
KNApSAcK IDNot Available
Chemspider ID4516934
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364798
PDB IDNot Available
ChEBI ID172028
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1538341
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.. .