Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2015-07-20 23:14:44 UTC
Primary IDFDB015085
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Propenyl 2,4-hexadienoate
DescriptionFlavouring ingredient
CAS Number7493-75-6
Structure
Thumb
Synonyms
SynonymSource
2-Propenyl 2,4-hexadienoic acidGenerator
(e,e)-2-Propenyl 2,4-hexadienoateHMDB
2,4-Hexadienoic acid, 2-propenyl esterHMDB
2-Propen-1-yl ester(2E,4E)-2,4-hexadienoic acidHMDB
2-Propenyl ester(2E,4E)-2,4-hexadienoic acidHMDB
2-Propenyl ester(e,e)-2,4-hexadienoic acidHMDB
Allyl (2E,4E)-2,4-hexadienoateHMDB
Allyl 2,4-hexadienoateHMDB
Allyl hexa-2,4-dienoateHMDB
Allyl hexadienoateHMDB
Allyl sorbateHMDB
Sorbic acid, allyl esterHMDB
trans,trans-2-Propenyl 2,4-hexadienoateHMDB
2-Propen-1-yl ester(2e,4e)-2,4-hexadienoic acidHMDB
2-Propenyl 2,4-hexadienoatedb_source
2-Propenyl 2,4-hexadienoate, (E,E)-biospider
2-Propenyl 2,4-hexadienoate, trans,trans-biospider
2-Propenyl ester(2e,4e)-2,4-hexadienoic acidHMDB
2,4-Hexadienoic acid, 2-propen-1-yl ester, (2E,4E)-biospider
2,4-Hexadienoic acid, 2-propenyl ester, (2E,4E)-biospider
2,4-Hexadienoic acid, 2-propenyl ester, (E,E)-biospider
allyl (2E,4E)-2,4-hexadienoatebiospider
FEMA 2041db_source
Predicted Properties
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP2.55ALOGPS
logP2.56ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.22 m³·mol⁻¹ChemAxon
Polarizability17.03 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H12O2
IUPAC nameprop-2-en-1-yl (2E,4E)-hexa-2,4-dienoate
InChI IdentifierInChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+
InChI KeyCVNZYQJBZIJLCL-TWTPFVCWSA-N
Isomeric SMILESC\C=C\C=C\C(=O)OCC=C
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.03%; H 7.95%; O 21.03%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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014v-9100000000-e91fdbb9ce14515b74d7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014v-9100000000-e91fdbb9ce14515b74d7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kb-9200000000-3a1420d3fcf020594607View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-6900000000-212f20faaa58923dfb80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9100000000-279fee351c0ab2c6e55aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-f8695b49ba901da83101View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udl-6900000000-b305cd28e2cad8f95131View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-9700000000-15d8c78892f3d5cb9ca7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-96445b3d1a1223480538View in MoNA
ChemSpider ID4940525
ChEMBL IDCHEMBL246378
KEGG Compound IDNot Available
Pubchem Compound ID6435833
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36227
CRC / DFC (Dictionary of Food Compounds) IDGMZ10-P:JYC12-T
EAFUS ID123
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1408831
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
fruity
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference