Record Information
Version1.0
Creation date2010-04-08 22:10:37 UTC
Update date2019-11-26 03:08:14 UTC
Primary IDFDB013268
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl (2E,4Z)-decadienoate
DescriptionMethyl (2E,4Z)-decadienoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Methyl (2E,4Z)-decadienoate.
CAS Number4493-42-9
Structure
Thumb
Synonyms
SynonymSource
Methyl (2E,4Z)-decadienoic acidGenerator
e,Z-Methyl 2,4-decadienoateHMDB
Ethyl (2E,4Z)-2,4-nonadienoateHMDB
FEMA 3859HMDB
Methyl (2E,4Z)-2,4-decadienoateHMDB
Methyl (e)-2,(Z)-4-decadienoateHMDB
Methyl (e,Z)-2,4-decadienoateHMDB
Methyl 2,4-decadienoateHMDB
Methyl ester(2E,4Z)-2,4-decadienoic acidHMDB
Methyl ester(e,e)-2,4-decadienoic acidHMDB
Methyl ester(e,Z)-2,4-decadienoic acidHMDB
Methyl 2E,4Z-decadienoic acidGenerator
E,Z-Methyl 2,4-decadienoatebiospider
Methyl (E,Z)-2,4-decadienoatebiospider
Methyl ester(2e,4Z)-2,4-decadienoic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP4.18ALOGPS
logP3.6ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.46 m³·mol⁻¹ChemAxon
Polarizability21.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H18O2
IUPAC namemethyl (2E,4Z)-deca-2,4-dienoate
InChI IdentifierInChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-10H,3-6H2,1-2H3/b8-7-,10-9+
InChI KeySFHSEXGIVSBRRK-UQGDGPGGSA-N
Isomeric SMILESCCCCC\C=C/C=C/C(=O)OC
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
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
  • Methyl 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 72.49%; H 9.95%; O 17.56%DFC
Melting PointNot Available
Boiling PointBp0.15 71°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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMethyl (2E,4Z)-decadienoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004l-9700000000-ecc8defa45a364b22d87Spectrum
Predicted GC-MSMethyl (2E,4Z)-decadienoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0900000000-bbc9d87b282a2971778f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5900000000-673ee6715df2c00fca9e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9100000000-c2c49bef2b57131e78e12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-a145dbc2f1a5e9e755822017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-0900000000-f280ed12e082d516f7002017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abd-9800000000-3e666fa0b26f0dd100222017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-0900000000-8567806cc3091fbc49742021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-3900000000-c0de080aab39bf9ebe8c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-7eeb3b5c8d8d6a8db6c92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ur-9500000000-e35dfd747e7dd8602ed52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9000000000-05d9bca19c99ee35b9a82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-9000000000-6c286acc2cf0d8dd6f5d2021-09-25View Spectrum
NMRNot Available
ChemSpider ID4940980
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6436336
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34730
CRC / DFC (Dictionary of Food Compounds) IDJJK69-C:HQN74-Q
EAFUS ID2304
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1046701
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.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  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