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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:52:16 UTC
Update Date2023-02-21 17:25:51 UTC
HMDB IDHMDB0037618
Secondary Accession Numbers
  • HMDB37618
Metabolite Identification
Common Name(E)-3-Heptenyl acetate
Description(E)-3-Heptenyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on (E)-3-Heptenyl acetate.
Structure
Thumb
Synonyms
ValueSource
(e)-3-Heptenyl acetic acidGenerator
(e)-Hept-3-enyl acetateHMDB
(Z)-Hept-3-enyl acetateHMDB
1-Acetate(3E)-3-hepten-1-olHMDB
1-Acetate(3Z)-3-hepten-1-olHMDB
3-Hepten-1-ol, acetateHMDB
3-Hepten-1-yl acetateHMDB
Acetate(3E)-3-hepten-1-olHMDB
Acetate(3Z)-3-hepten-1-olHMDB
Acetate(e)-3-hepten-1-olHMDB
Acetate(Z)-3-hepten-1-olHMDB
cis-3-Heptenyl acetateHMDB
FEMA 3493HMDB
trans-3-Heptenyl acetateHMDB
(3E)-Hept-3-en-1-yl acetic acidGenerator
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Name(3E)-hept-3-en-1-yl acetate
Traditional Name(3E)-hept-3-en-1-yl acetate
CAS Registry Number1576-77-8
SMILES
CCC\C=C\CCOC(C)=O
InChI Identifier
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChI KeyAAYIYWGTGAUKQY-AATRIKPKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point55.00 to 57.00 °C. @ 3.00 mm HgThe Good Scents Company Information System
Water Solubility158.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.947 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB016731
KNApSAcK IDNot Available
Chemspider ID4515577
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363206
PDB IDNot Available
ChEBI ID171759
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036491
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.. .