Record Information
Version1.0
Creation date2010-04-08 22:14:52 UTC
Update date2019-11-26 03:18:37 UTC
Primary IDFDB020216
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl sorbate
DescriptionEthyl sorbate, also known as ethyl sorbic acid, 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 Ethyl sorbate.
CAS Number5941-48-0
Structure
Thumb
Synonyms
SynonymSource
Ethyl sorbic acidGenerator
(e,e)-Ethyl 2,4-hexadienoateHMDB
2,4-Hexadienoic acid, ethyl esterHMDB
2,4-Hexadienoic acid, ethyl ester (9ci)HMDB
2,4-Hexadienoic acid, ethyl ester, (e,e)- (9ci)HMDB
2,4-Hexadienoic acid, ethyl ester, (e,e)-)HMDB
Ethyl (2E,4E)-2,4-hexadienoateHMDB
Ethyl (e,e)-2,4-hexadienoateHMDB
Ethyl 2,4-hexadienoateHMDB
Ethyl ester(2E,4E)-2,4-hexadienoic acidHMDB
Ethyl ester(e,e)-2,4-hexadienoic acidHMDB
Ethyl hexa-2,4-dienoateHMDB
Ethyl trans,trans-2,4-hexadienoateHMDB
FEMA 2459HMDB
Sorbic acid, ethyl esterHMDB
2,4-Hexadienoic acid, ethyl ester (9CI)biospider
2,4-Hexadienoic acid, ethyl ester, (2E,4E)-biospider
2,4-Hexadienoic acid, ethyl ester, (E,E)-biospider
2,4-Hexadienoic acid, ethyl ester, (E,E)- (9CI)biospider
2,4-Hexadienoic acid, ethyl ester, (E,E)-)biospider
Ethyl (E,E)-2,4-hexadienoatebiospider
Ethyl 2,4-hexadienoate, (E,E)-biospider
Ethyl ester(2e,4e)-2,4-hexadienoic acidHMDB
Ethyl sorbatedb_source
Predicted Properties
PropertyValueSource
Water Solubility1.19 g/LALOGPS
logP2.6ALOGPS
logP2.18ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.8 m³·mol⁻¹ChemAxon
Polarizability15.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H12O2
IUPAC nameethyl (2E,4E)-hexa-2,4-dienoate
InChI IdentifierInChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+
InChI KeyOZZYKXXGCOLLLO-TWTPFVCWSA-N
Isomeric SMILESCCOC(=O)\C=C\C=C\C
Average Molecular Weight140.1797
Monoisotopic Molecular Weight140.083729628
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
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 68.55%; H 8.63%; O 22.83%DFC
Melting PointNot Available
Boiling PointBp20 85°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.96DFC
Refractive Indexn20D 1.5020DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSEthyl sorbate, non-derivatized, GC-MS Spectrumsplash10-014j-9000000000-9a19a8aabe4950080f4aSpectrum
GC-MSEthyl sorbate, non-derivatized, GC-MS Spectrumsplash10-014j-9000000000-9a19a8aabe4950080f4aSpectrum
Predicted GC-MSEthyl sorbate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9100000000-ee1a8a6daab466b41db9Spectrum
Predicted GC-MSEthyl sorbate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-6900000000-9a087ad79ea84a7ca0742016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udj-9100000000-e491f4d2f1546dbbc9a42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-72087bc48c20dc3e43322016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-7900000000-9104739390d08892867e2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9300000000-7db38241db74f188ed5b2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9000000000-504c54fea35a93bda94d2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-9000000000-8bd45fd7bc4f818a9c2c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-67fca42b4120dcfcc30e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-6787a9af275d4a3f3fe82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-9200000000-7d50a5d62c50b1f2dd802021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-9000000000-90effecf43034f9e67782021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-9bf0158e5997b58585b32021-09-25View Spectrum
NMRNot Available
ChemSpider ID1267058
ChEMBL IDCHEMBL398921
KEGG Compound IDNot Available
Pubchem Compound ID1550470
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40463
CRC / DFC (Dictionary of Food Compounds) IDGMZ10-P:MMR79-Q
EAFUS ID1309
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference