| Common Name |
Methyl sorbate
| Description |
Methyl sorbate is a flavouring ingredientMethyl sorbate belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29582 (Methyl sorbate)
| Synonyms |
| Value |
Source |
(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
| Chemical Formlia |
C7H10O2
| Average Molecliar Weight |
126.1531
| Monoisotopic Molecliar Weight |
126.068079564
| IUPAC Name |
methyl (2E,4E)-hexa-2,4-dienoate
| Traditional Name |
methyl (2E,4E)-hexa-2,4-dienoate
| CAS Registry Number |
689-89-4
| SMILES |
COC(=O)C=CC=CC
| InChI Identifier |
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
| InChI Key |
KWKVAGQCDSHWFK-VNKDHWASSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
| Kingdom |
Organic compounds
| Super Class |
Lipids and lipid-like moleclies
| Class |
Fatty Acyls
| Sub Class |
Fatty acid esters
| Direct Parent |
Fatty acid esters
| Alternative Parents |
Methyl esters
Enoate esters
Monocarboxylic acids and derivatives
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
| Application |
Flavoring Agent
Nutrient
Stabilizers
Surfactants and Emlisifiers
| Cellliar locations |
Cytoplasm
Extracellliar
Membrane
| Physical Properties |
| State |
Liquid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.65 mg/mLALOGPS
logP1.89ALOGPS
logP1.83ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.05 m3·mol-1ChemAxon
Polarizability14.08 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000739
| KNApSAcK ID |
Not Available
| Chemspider ID |
4481192
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29582
| Metagene Link |
HMDB29582
| METLIN ID |
Not Available
| PubChem Compound |
5323650
| PDB ID |
Not Available
| ChEBI ID |
515741
Product: TMS
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 23077035
