Record Information
Version1.0
Creation date2010-04-08 22:04:41 UTC
Update date2015-07-20 21:33:51 UTC
Primary IDFDB000739
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl sorbate
DescriptionFlavouring ingredient
CAS Number689-89-4
Structure
Thumb
Synonyms
SynonymSource
Methyl sorbic acidGenerator
(e,e)-2,4-Hexadienoic acid methyl esterHMDB
(e,e)-Methyl 2,4-hexadienoateHMDB
(e,e)-Methyl sorbateHMDB
2,4-Hexadienoic acid, methyl esterHMDB
2,4-Hexadienoic acid, methyl ester (9ci)HMDB
2-trans,4-trans-Methyl sorbateHMDB
2-trans-4-trans-Methyl sorbateHMDB
FEMA 3714HMDB
Methyl (2E,4E)-2,4-hexadienoateHMDB
Methyl (2E,4E)-hexadienoateHMDB
Methyl (e,e)-2,4-hexadienoateHMDB
Methyl (e,e)-hexa-2,4-dienoateHMDB
Methyl (e,e)-sorbateHMDB
Methyl 2,4-hexadienoateHMDB
Methyl ester(2E,4E)-2,4-hexadienoic acidHMDB
Methyl ester(e,e)-2,4-hexadienoic acidHMDB
Methyl ester(e,e)-sorbic acidHMDB
Methyl hexa-2,4-dienoateHMDB
Methyl trans,trans-sorbateHMDB
Sorbic acid, methyl esterHMDB
(E,E)-2,4-hexadienoic acid methyl esterbiospider
2,4-Hexadienoic acid, methyl ester (9CI)biospider
2,4-Hexadienoic acid, methyl ester, (2E,4E)-biospider
2,4-Hexadienoic acid, methyl ester, (E,E)-biospider
methyl (E,E)-2,4-hexadienoatebiospider
Methyl (E,E)-hexa-2,4-dienoatebiospider
Methyl 2,4-hexadienoate, (E,E)-biospider
Methyl ester(2e,4e)-2,4-hexadienoic acidHMDB
Methyl sorbatedb_source
Methyl sorbate, (e,e)-biospider
Sorbic acid, methyl ester, (e,e)-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.65 g/LALOGPS
logP1.89ALOGPS
logP1.83ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.05 m³·mol⁻¹ChemAxon
Polarizability14.08 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H10O2
IUPAC namemethyl (2E,4E)-hexa-2,4-dienoate
InChI IdentifierInChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
InChI KeyKWKVAGQCDSHWFK-VNKDHWASSA-N
Isomeric SMILESCOC(=O)\C=C\C=C\C
Average Molecular Weight126.1531
Monoisotopic Molecular Weight126.068079564
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 DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 66.65%; H 7.99%; O 25.36%DFC
Melting PointMp 5°DFC
Boiling PointBp20 70°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 1.0521DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-02t9-9600000000-644e86a7cf81a828f04eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0401-8900000000-29d57d8fbbe1a767d341View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-1900000000-eb1a9dd3ee8621c4933aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9100000000-6c402f3f828ad7813f02View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-02t9-9600000000-644e86a7cf81a828f04eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0401-8900000000-29d57d8fbbe1a767d341View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-1900000000-eb1a9dd3ee8621c4933aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9100000000-6c402f3f828ad7813f02View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-016r-9100000000-db21d9e5fa3e5ab98e97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-9600000000-5743d3c0155f1c9b0ea9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-9200000000-0a4af525ad1fe34c0026View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-6711e1dd39204ef88bc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-ec9a2cb10acf1084d611View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-9600000000-546dc27b7df4b506a06fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-4d6f80d79ef5b93b00a8View in MoNA
ChemSpider ID4481192
ChEMBL IDCHEMBL250421
KEGG Compound IDNot Available
Pubchem Compound ID5323650
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29582
CRC / DFC (Dictionary of Food Compounds) IDGMZ10-P:BGR95-L
EAFUS ID2496
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037591
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
pungent
  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.
licorice
  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