Methyl sorbate
PubChem CID: 5323650
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| Compound Synonyms | Methyl sorbate, 689-89-4, methyl (2E,4E)-hexa-2,4-dienoate, Methyl hexa-2,4-dienoate, 1515-80-6, 2,4-HEXADIENOIC ACID, METHYL ESTER, Sorbic acid, methyl ester, Sorbic acid methyl ester, Methyl (E,E)-sorbate, Methyl (2E,4E)-hexadienoate, Methyl 2,4-hexadienoate, FEMA No. 3714, 2-trans,4-trans-Methyl sorbate, 2,4-Hexadienoic acid,methyl ester, (2E,4E)-, Methyl trans,trans-sorbate, Methyl (E,E)-hexa-2,4-dienoate, Methyl sorbate, (E,E)-, Sorbic acid, methyl ester, (E,E)-, (2E,4E)-methyl hexa-2,4-dienoate, 2-trans-4-trans-Methyl sorbate, 2,4-HEXADIENOIC ACID, METHYL ESTER, (E,E)-, Methyl (E,E)-2,4-hexadienoate, EINECS 211-712-8, Methyl 2,4-hexadienoate, (E,E)-, 2,4-Hexadienoic acid, methyl ester, (2E,4E)-, METHYL SORBATE [FHFI], (E,E)-2,4-hexadienoic acid methyl ester, AI3-30202, J3048615R1, DTXSID30862370, MFCD00038319, (2E,4E)-HEXA-2,4-DIENOIC ACID METHYL ESTER, Methyl-sorbate, Methyl (2E,4E)-2,4-hexadienoate, UNII-J3048615R1, EINECS 216-160-1, NSC 33701, (e,e)-Methyl sorbate, 2,4-HEXADIENOIC ACID METHYL ESTER, SCHEMBL166359, Methyl ester(e,e)-Sorbic acid, CHEMBL250421, FEMA 3714, (E,E)-Methyl 2,4-hexadienoate, 2,4-Hexadienoic acid methylester, DTXCID80820405, CHEBI:184593, LMFA07010967, AKOS015836368, AT35159, HY-W068700, BS-44927, LS-13294, Methyl ester(E,E)-2,4-Hexadienoic acid, 2,4-Hexadienoic acid, methyl ester (9CI), CS-0069857, Methyl ester(2E,4E)-2,4-Hexadienoic acid, NS00042315, EN300-343813, H10763, trans-trans-hexa-2,4-dienoic acid methyl ester, Q27281080 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | C/C=C/C=C/C=O)OC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (2E,4E)-hexa-2,4-dienoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H10O2 |
| Inchi Key | KWKVAGQCDSHWFK-VNKDHWASSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Synonyms | (E,E)-2,4-hexadienoic acid methyl ester, (e,e)-Methyl 2,4-hexadienoate, (e,e)-Methyl sorbate, 2-trans-4-trans-Methyl sorbate, 2-trans,4-trans-Methyl sorbate, 2,4-Hexadienoic acid, methyl ester, 2,4-Hexadienoic acid, methyl ester (9CI), 2,4-Hexadienoic acid, methyl ester, (2E,4E)-, 2,4-Hexadienoic acid, methyl ester, (E,E)-, FEMA 3714, Methyl (2E,4E)-2,4-hexadienoate, Methyl (2E,4E)-hexadienoate, methyl (E,E)-2,4-hexadienoate, Methyl (E,E)-hexa-2,4-dienoate, Methyl (e,e)-sorbate, Methyl 2,4-hexadienoate, Methyl 2,4-hexadienoate, (E,E)-, Methyl ester(2e,4e)-2,4-hexadienoic acid, Methyl ester(e,e)-2,4-hexadienoic acid, Methyl ester(e,e)-sorbic acid, Methyl hexa-2,4-dienoate, Methyl sorbate, Methyl sorbate, (e,e)-, Methyl trans,trans-sorbate, Sorbic acid, methyl ester, Sorbic acid, methyl ester, (e,e)-, Methyl sorbic acid, (e,e)-2,4-Hexadienoic acid methyl ester, 2,4-Hexadienoic acid, methyl ester (9ci), Methyl (e,e)-2,4-hexadienoate, Methyl (e,e)-hexa-2,4-dienoate, Methyl ester(2E,4E)-2,4-hexadienoic acid, methyl (e,e)-2,4-hexadienoate |
| Substituent Name | Fatty acid ester, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Methyl ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C=C/C(=O)OC |
| Compound Name | Methyl sorbate |
| Kingdom | Organic compounds |
| Exact Mass | 126.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 126.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+ |
| Smiles | C/C=C/C=C/C(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699640