Record Information
Version1.0
Creation date2010-04-08 22:13:10 UTC
Update date2015-07-20 23:39:50 UTC
Primary IDFDB017571
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hexenyl valerate
Description2-Hexenyl valerate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Hexenyl valerate.
CAS Number56922-74-8
Structure
Thumb
Synonyms
SynonymSource
2-Hexenyl valeric acidGenerator
(2E)-2-Hexenyl pentanoateHMDB
(e)-2-Hexenyl pentanoateHMDB
(e)-2-Hexenyl valerateHMDB
(e)-Hex-2-enyl valerateHMDB
(Z)-2-Hexenyl pentanoateHMDB
2-Hexenyl ester(e)-pentanoic acidHMDB
FEMA 3935HMDB
Pentanoic acid, (2E)-2-hexen-1-yl esterHMDB
Pentanoic acid, (2E)-2-hexenyl esterHMDB
Propyl S-2-(dimethylamino)ethyl propylphosphonofluoridateHMDB
S-[2-(dimethylamino)Ethyl] O-propyl propylphosphonothioateHMDB
trans-2-Hexenyl pentanoateHMDB
trans-2-Hexenyl valerateHMDB
(E)-2-Hexenyl pentanoatebiospider
(E)-2-Hexenyl valeratebiospider
(E)-Hex-2-enyl valeratebiospider
2-Hexenyl valeratedb_source
Pentanoic acid, 2-hexenyl ester, (E)-biospider
Propyl S-2-(dimethylamino)ethyl propylonofluoridateHMDB
Propyl S-2-(dimethylamino)ethyl Propylphosphonofluoridatebiospider
S-[2-(dimethylamino)Ethyl] O-propyl propylonothioateHMDB
S-[2-(Dimethylamino)ethyl] o-propyl propylphosphonothioatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.071 g/LALOGPS
logP3.86ALOGPS
logP3.52ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity55.28 m³·mol⁻¹ChemAxon
Polarizability22.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H20O2
IUPAC name(2E)-hex-2-en-1-yl pentanoate
InChI IdentifierInChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+
InChI KeyWDXAMNXWZLXISB-BQYQJAHWSA-N
Isomeric SMILESCCCCC(=O)OC\C=C\CCC
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
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 71.70%; H 10.94%; O 17.36%DFC
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
GC-MS2-Hexenyl valerate, non-derivatized, GC-MS Spectrumsplash10-052r-9000000000-171a784619598ba93d51Spectrum
GC-MS2-Hexenyl valerate, non-derivatized, GC-MS Spectrumsplash10-052r-9000000000-171a784619598ba93d51Spectrum
Predicted GC-MS2-Hexenyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053r-9100000000-1ac76d0f1f8aa86ad3cdSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9800000000-b2896844f3cec5548db9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-3d81c3fa607ccea5dd6dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9000000000-a66597584c1e5273e1a5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-7900000000-66662b9904d749f52ce9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-9600000000-57d2dfc4b10675810464Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053u-9000000000-a4bd09419ab29bf18c51Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9100000000-6f0d23b0bb3e8f492878Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9000000000-8b8aee363d5e7f10a124Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-cba152dc24a488bae176Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-9400000000-cf8d00250dbd23d61e8aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-9200000000-201c3d725700a8a4865eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-d73a861700a8453ce5dbSpectrum
NMRNot Available
ChemSpider ID4509760
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352974
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38273
CRC / DFC (Dictionary of Food Compounds) IDCPH40-P:KYH49-T
EAFUS ID1667
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026891
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.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cognac
  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