Record Information
Version1.0
Creation date2010-04-08 22:13:10 UTC
Update date2015-07-20 23:39:48 UTC
Primary IDFDB017568
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namecis-3-Hexenyl cis-3-hexenoate
Descriptioncis-3-Hexenyl cis-3-hexenoate, also known as (Z)-hex-3-enyl (Z)-hex-3-enoate or fema 3689, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. cis-3-Hexenyl cis-3-hexenoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number61444-38-0
Structure
Thumb
Synonyms
SynonymSource
cis-3-Hexenyl cis-3-hexenoic acidGenerator
(3Z)-3-Hexen-1-yl ester(3Z)-3-hexenoic acidHMDB
(3Z)-3-Hexenyl ester(3Z)-3-hexenoic acidHMDB
(Z)-3-Hexenyl (Z)-3-hexenoateHMDB
(Z)-Hex-3-enyl (Z)-hex-3-enoateHMDB
3-Hexenyl ester(Z,Z)-3-hexenoic acidHMDB
FEMA 3689HMDB
3-Hexenoic acid, (3Z)-3-hexen-1-yl ester, (3Z)-biospider
3-Hexenoic acid, (3Z)-3-hexenyl ester, (3Z)-biospider
3-Hexenoic acid, 3-hexenyl ester, (Z,Z)-biospider
3-Hexenyl (Z)-3-hexenoate, (Z)-biospider
3-Hexenyl cis-3-hexenoate, cis-biospider
cis-3-Hexenyl cis-3-hexenoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP4.08ALOGPS
logP3.45ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity61.15 m³·mol⁻¹ChemAxon
Polarizability23.26 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H20O2
IUPAC name(3Z)-hex-3-en-1-yl (3Z)-hex-3-enoate
InChI IdentifierInChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3/b7-5-,8-6-
InChI KeyUZJQQWFHPLYECS-SFECMWDFSA-N
Isomeric SMILESCC\C=C/CCOC(=O)C\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
  • 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.43%; H 10.27%; O 16.30%DFC
Melting PointNot Available
Boiling PointBp12 112°DFC
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 Indexn20D 1.4515DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00l2-9200000000-83aeba98af4a9c3a2011View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-6900000000-90ea7ff9684ba7c6b48cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-9200000000-0e477495fa1f1d51dc1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9x-9000000000-72413531f580e6bf1f4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-7900000000-2087171e128f43273daeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-9800000000-5945866e7cb4e7d38563View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07be-9100000000-110766e505480ac38b55View in MoNA
ChemSpider ID4940571
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6435882
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38270
CRC / DFC (Dictionary of Food Compounds) IDDBR88-Y:KYH46-Q
EAFUS ID677
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026771
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tomato
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
melon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fennel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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