Back to Compounds

Showing Compound (E)-3-Heptenyl acetate (FDB016731)

Record Information
Version1.0
Creation date2010-04-08 22:12:37 UTC
Update date2015-07-20 23:32:02 UTC
Primary IDFDB016731
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number1576-77-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(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
(E)-3-Heptenyl acetatebiospider
(E)-Hept-3-enyl acetatebiospider
1-Acetate(3e)-3-hepten-1-olHMDB
3-Hepten-1-ol, 1-acetate, (3E)-biospider
3-Hepten-1-ol, acetate, (3E)-biospider
3-Hepten-1-ol, acetate, (E)-biospider
3-Heptenyl acetate, (E)-biospider
3-Heptenyl acetate, trans-biospider
Acetate(3e)-3-hepten-1-olHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP3.07ALOGPS
logP2.22ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.21 m³·mol⁻¹ChemAxon
Polarizability18.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H16O2
IUPAC name(3E)-hept-3-en-1-yl acetate
InChI IdentifierInChI=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
Isomeric SMILESCCC\C=C\CCOC(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 DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.19%; H 10.32%; O 20.48%DFC
Melting PointNot Available
Boiling PointBp3 55-57°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15 1.43DFC
Refractive Indexn20D 1.4302DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(E)-3-Heptenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-4f7c1427c04755123e1bSpectrum
Predicted GC-MS(E)-3-Heptenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-3-Heptenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4900000000-354ca03ede279be217ee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-d38a8c503f6a378c75272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-64b866e654f89bea2c0d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5900000000-19a71ffab8140ab46a982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-a8a2348749888507486d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-b76606dfad4525c2208b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-7900000000-a030a9eb2b5ee360ffce2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100000000-2baba88275d7862bfff42021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-766ec2a773e2270435292021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aov-9000000000-90d7d4c12b156c7c67ad2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aou-9000000000-cf7da08254c5dd86f9162021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-002da74ba28444851e442021-09-25View Spectrum
NMRNot Available
ChemSpider ID4515577
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5363206
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37618
CRC / DFC (Dictionary of Food Compounds) IDDBM78-W:KST58-N
EAFUS ID3705
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference