Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:13:41 UTC
Update date2018-05-29 01:36:24 UTC
Primary IDFDB018390
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hexenyl hexanoate
DescriptionIt is used as a food additive
CAS Number53398-86-0
Structure
Thumb
Synonyms
SynonymSource
(e)-2-Hexenyl hexanoic acidGenerator
(2E)-2-Hexenyl hexanoateHMDB
(e)-2-Hexenyl-N-hexanoateHMDB
(e)-Hex-2-enyl hexanoateHMDB
2-Hexenyl ester(e)-hexanoic acidHMDB
Hexanoic acid, (2E)-2-hexen-1-yl esterHMDB
Hexanoic acid, (2E)-2-hexenyl esterHMDB
trans-2-Hexenyl caproateHMDB
trans-2-Hexenyl hexanoateHMDB
trans-2-Hexenyl N-hexanoateHMDB
(e)-2-Hexenyl hexanoateHMDB
(E)-2-Hexenyl hexanoatebiospider
(E)-2-Hexenyl-n-hexanoatebiospider
(E)-Hex-2-enyl hexanoatebiospider
Hexanoic acid, 2-hexenyl ester, (E)-biospider
trans-2-Hexenyl n-hexanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP4.55ALOGPS
logP3.96ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity59.88 m³·mol⁻¹ChemAxon
Polarizability24.9 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H22O2
IUPAC name(2E)-hex-2-en-1-yl hexanoate
InChI IdentifierInChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+
InChI KeyUQPLEMTXCSYMEK-VQHVLOKHSA-N
Isomeric SMILESCCCCCC(=O)OC\C=C\CCC
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
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 Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 72.68%; H 11.18%; O 16.14%DFC
Melting PointNot Available
Boiling PointBp3 79°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 IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-10f6d8e6936e243a97e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-8900000000-597cd674f1e3e68402b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9100000000-76b4f5cf7dec800854f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9000000000-da2d69dd8e58bb7345d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-7900000000-3d5b65fbc9dde27dd11fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-9800000000-9ba5c439d2240315fb98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ke-9100000000-00264f1e37c4e6694b60View in MoNA
ChemSpider ID4509759
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352973
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38924
CRC / DFC (Dictionary of Food Compounds) IDJJQ79-J:LKJ16-I
EAFUS ID1654
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026761
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.
natural
  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.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean
  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