Record Information
Version1.0
Creation date2010-04-08 22:11:53 UTC
Update date2019-11-26 03:11:44 UTC
Primary IDFDB015513
Secondary Accession Numbers
  • FDB015514
Chemical Information
FooDB NamePear ester
DescriptionEthyl 2Z,4E-decadienoic acid, also known as ethyl (2E,4Z)-decadienoate or ethyl 2-trans-4-cis-decadienoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 2Z,4E-decadienoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Ethyl 2Z,4E-decadienoic acid is a potentially toxic compound.
CAS Number3025-30-7
Structure
Thumb
Synonyms
SynonymSource
Ethyl (2E,4Z)-decadienoateChEBI
Ethyl 2-trans-4-cis-decadienoateChEBI
Ethyl decadienoateChEBI
Ethyl trans-2,cis-4-decadienoateChEBI
Pear esterChEBI
WE(2:0/10:2(2E,4Z))ChEBI
(2E,4Z)-2,4-Decadienoic acid, ethyl esterKegg
Ethyl (2E,4Z)-decadienoic acidGenerator
Ethyl 2-trans-4-cis-decadienoic acidGenerator
Ethyl decadienoic acidGenerator
Ethyl trans-2,cis-4-decadienoic acidGenerator
(2E,4Z)-2,4-Decadienoate, ethyl esterGenerator
Ethyl 2Z,4E-decadienoateGenerator
Ethyl (2E,4E)-2,4-decadienoateHMDB
Ethyl (2E,4Z)-2,4-decadienoateHMDB
Ethyl (e)-2,(Z)-4-decadienoateHMDB
Ethyl (e,Z)-2,4-decadienoateHMDB
Ethyl (e,Z)-decadienoateHMDB
Ethyl 2,4 (e,Z)-decadienoateHMDB
Ethyl 2,4-decadienoateHMDB
Ethyl ester(2E,4Z)-2,4-decadienoic acidHMDB
Ethyl ester(e,Z)-2,4-decadienoic acidHMDB
Ethyl(e,Z)-decadienoateHMDB
Ethyl-deca-(2E,4Z)-dienoateHMDB
FEMA 3148HMDB
Ethyl 2E,4Z-decadienoic acidGenerator
2,4-Decadienoic acid, ethyl ester, (2E,4Z)-biospider
2,4-decadienoic Acid, Ethyl Ester, (e,z)-biospider
ethyl (2E,4Z)-2,4-decadienoatebiospider
Ethyl (E,Z)-2,4-decadienoatebiospider
Ethyl (E,Z)-decadienoatebiospider
ethyl (E)-2,(Z)-4-decadienoatebiospider
Ethyl 2,4 (E,Z)-decadienoatebiospider
Ethyl(e,z)-decadienoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.53ALOGPS
logP3.96ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity61.21 m³·mol⁻¹ChemAxon
Polarizability23.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H20O2
IUPAC nameethyl (2E,4Z)-deca-2,4-dienoate
InChI IdentifierInChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+
InChI KeyOPCRGEVPIBLWAY-QNRZBPGKSA-N
Isomeric SMILESCCCCC\C=C/C=C/C(=O)OCC
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
  • 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 Descriptors
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 PointBp0.05 84-86°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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kdl-9600000000-65b6300b4d4ce59b60d8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-99bbe94cf97a0f385a5aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pba-5900000000-960781d8486c7fc4abb2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktf-9100000000-3f5bcc15c2b06635766eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-5826a657d69ba42490daJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-3900000000-03f25a33582b841f893bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9600000000-e886b02d4e90ca518740JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-004j-9300000000-1b9191f804913caf2c26JSpectraViewer | MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC08486
Pubchem Compound ID5281162
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJJK69-C:KCX37-S
EAFUS ID1166
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00001309
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID3025-30-7
GoodScent IDrw1029341
SuperScent ID5281162
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
pear
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
green
  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.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  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.
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.