Record Information
Version1.0
Creation date2010-04-08 22:08:38 UTC
Update date2018-05-28 23:24:12 UTC
Primary IDFDB009552
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHept-trans-2-en-1-yl acetate
DescriptionHept-trans-2-en-1-yl acetate, also known as (2E)-2-heptenyl acetate or 1-acetate(2E)-2-hepten-1-ol, 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). Hept-trans-2-en-1-yl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Hept-trans-2-en-1-yl acetate is a sweet, fatty, and fruity tasting compound.
CAS Number16939-73-4
Structure
Thumb
Synonyms
SynonymSource
Hept-trans-2-en-1-yl acetic acidGenerator
(2E)-2-Heptenyl acetateHMDB
(e)-2-Heptenyl acetateHMDB
(e)-Hept-2-enyl acetateHMDB
1-Acetate(2E)-2-hepten-1-olHMDB
2-Heptenyl acetateHMDB
Acetate(2E)-2-hepten-1-olHMDB
Acetate(e)-2-hepten-1-olHMDB
trans-2-Heptenyl acetateHMDB
2E-Heptenyl acetic acidGenerator
(E)-2-heptenyl acetatebiospider
(E)-Hept-2-enyl acetatebiospider
1-Acetate(2e)-2-hepten-1-olHMDB
2-Hepten-1-ol, 1-acetate, (2E)-biospider
2-Hepten-1-ol, acetate, (2E)-biospider
2-Hepten-1-ol, acetate, (E)-biospider
2-heptenyl Acetatebiospider
Acetate(2e)-2-hepten-1-olHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP3.23ALOGPS
logP2.37ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.05 m³·mol⁻¹ChemAxon
Polarizability18.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H16O2
IUPAC name(2E)-hept-2-en-1-yl acetate
InChI IdentifierInChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h6-7H,3-5,8H2,1-2H3/b7-6+
InChI KeyAWCPMVVOGVEPRC-VOTSOKGWSA-N
Isomeric SMILESCCCC\C=C\COC(C)=O
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
Classification
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 Descriptors
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-0d9b135bf773498753ddJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-0d9b135bf773498753ddJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-0063c6dec0a836630d5eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4j-8900000000-867c3e9cd4825d59f1b0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9100000000-80c99d7dffe6babb9a0bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a4b5eef194caa7a86570JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-7900000000-7427366f596ff698a352JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100000000-2b5ae601451319cc6013JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-28f12f7bf7411523d7baJSpectraViewer
ChemSpider ID4515574
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5363203
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32307
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1591
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1025741
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference