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Showing Compound Hex-cis-3-enyl hex-trans-2-enoate (FDB004500)

Record Information
Version1.0
Creation date2010-04-08 22:06:16 UTC
Update date2025-11-18 22:56:28 UTC
Primary IDFDB004500
Secondary Accession Numbers
  • FDB017578
Chemical Information
FooDB NameHex-cis-3-enyl hex-trans-2-enoate
DescriptionCis-3-hexenyl trans-2-hexenoate, also known as (3z)-3-hexenyl (2e)-2-hexenoate or fema 3928, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Thus, cis-3-hexenyl trans-2-hexenoate is considered to be a fatty ester lipid molecule. Cis-3-hexenyl trans-2-hexenoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-3-hexenyl trans-2-hexenoate has a fruity, green, and pear taste.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
cis-3-Hexenyl trans-2-hexenoic acidGenerator
(3Z)-3-Hexenyl (2E)-2-hexenoateHMDB
(Z)-3-Hexenyl (e)-2-hexenoateHMDB
FEMA 3928HMDB
Hex-cis-3-enyl hex-trans-2-enoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP4.03ALOGPS
logP4.04ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity61.13 m³·mol⁻¹ChemAxon
Polarizability23.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H20O2
IUPAC name(3Z)-hex-3-en-1-yl (2E)-hex-2-enoate
InChI IdentifierInChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3/b7-5-,10-8+
InChI KeyWAZKUHYKUCORDK-SUTBWYPISA-N
Isomeric SMILESCCC\C=C\C(=O)OCC\C=C/CC
Average Molecular Weight196.286
Monoisotopic Molecular Weight196.146329884
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHex-cis-3-enyl hex-trans-2-enoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014j-9100000000-be142a9737b33ee45422Spectrum
Predicted GC-MSHex-cis-3-enyl hex-trans-2-enoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-6900000000-c77cd6b52eb857d1ec622016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-9200000000-4a3ad15569954f1516ca2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7o-9000000000-3707b9bb86bff7b37a5c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-7900000000-2099174af11c5d4496082016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-9800000000-1dd25544985e1d2ca6622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-9100000000-8203396c00d5d67155642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9100000000-8a0c0fc65f3edb2393e82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-23bd79bbc36c5c8e66722021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0apl-9000000000-d885794e5d9e7f520b5c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-4900000000-a926cf4b34c4c1e5774f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9300000000-61f2f41e157e858a94922021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-092bbe0547b83a836fd92021-09-23View Spectrum
NMRNot Available
ChemSpider ID4519167
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5367679
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0038280
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDHEX-CIS-3-ENYL-HEX-TRANS-2-ENOATE
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).