Record Information
Version1.0
Creation date2010-04-08 22:13:54 UTC
Update date2015-07-21 06:30:37 UTC
Primary IDFDB018752
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 4-decenoate
DescriptionFlavouring ingredient
CAS Number76649-16-6
Structure
Thumb
Synonyms
SynonymSource
Ethyl 4-decenoic acidGenerator
4-Decenoic acid, ethyl esterHMDB
DecasilateHMDB
Ethyl (4E)-4-decenoateHMDB
Ethyl (e)-4-decenoateHMDB
Ethyl 4E-decenoateHMDB
Ethyl ester(4E)-4-decenoic acidHMDB
Ethyl ester(e)-4-decenoic acidHMDB
Ethyl trans-4-decenoateHMDB
Ethyl trans-dec-4-enoateHMDB
FEMA 3642HMDB
4-Decenoic acid, ethyl ester, (4E)-biospider
4-Decenoic acid, ethyl ester, (E)-biospider
ethyl (E)-4-decenoatebiospider
Ethyl 4-decenoatedb_source
Ethyl ester(4e)-4-decenoic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP4.77ALOGPS
logP3.73ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity60.11 m³·mol⁻¹ChemAxon
Polarizability24.8 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H22O2
IUPAC nameethyl (4E)-dec-4-enoate
InChI IdentifierInChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+
InChI KeyAWNIQMQADACLCJ-CMDGGOBGSA-N
Isomeric SMILESCCCCC\C=C\CCC(=O)OCC
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 DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.68%; H 11.18%; O 16.14%DFC
Melting PointNot Available
Boiling PointBp10 112°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 1.4362DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID4515095
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362583
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39220
CRC / DFC (Dictionary of Food Compounds) IDCPT31-V:LMO30-V
EAFUS ID1170
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004361
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.
waxy
  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