Record Information
Version1.0
Creation date2010-04-08 22:05:41 UTC
Update date2018-01-23 18:57:03 UTC
Primary IDFDB003170
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl (4Z)-4,7-octadienoate
DescriptionAroma component of purple passion fruit (Passiflora edulis). Flavouring agent. Ethyl (4Z)-4,7-octadienoate is found in fruits.
CAS Number69925-33-3
Structure
Thumb
Synonyms
SynonymSource
Ethyl (4Z)-4,7-octadienoic acidGenerator
4,7-Octadienoic acid, ethyl esterHMDB
Ethyl (Z)-4,7-octadienoateHMDB
Ethyl 4,7-octadienoateHMDB
Ethyl cis-4,7-octadienoateHMDB
Ethyl ester(Z)-4,7-octadienoic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP3.06ALOGPS
logP2.54ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.95 m³·mol⁻¹ChemAxon
Polarizability19.81 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H16O2
IUPAC nameethyl (4E)-octa-4,7-dienoate
InChI IdentifierInChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3/b7-6+
InChI KeyLNOWXPKCCJROHI-VOTSOKGWSA-N
Isomeric SMILESCCOC(=O)CC\C=C\CC=C
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 71.39%; H 9.59%; O 19.02%DFC
Melting PointNot Available
Boiling PointBp8.5 90-95° (lit. gives a pressure range)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 1.4459DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9100000000-3912382070eb4a0f943cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-688b9a3d5ddffa081a31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00rt-9600000000-73084371189fa24ec33bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug3-9000000000-f516c24709ac2ee9f452View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-1900000000-50e39d2e04133bc65b4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xs-4900000000-c1c3d4e53d0810e6f289View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9100000000-9366b77aada3301f3e90View in MoNA
ChemSpider ID4509629
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352798
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31156
CRC / DFC (Dictionary of Food Compounds) IDCQN59-M:CRZ23-M
EAFUS ID1282
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037421
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
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