Ethyl sorbate
PubChem CID: 1550470
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| Compound Synonyms | ETHYL SORBATE, 2396-84-1, Ethyl 2,4-hexadienoate, Ethyl hexa-2,4-dienoate, Sorbic acid, ethyl ester, ethyl (2E,4E)-hexa-2,4-dienoate, 2,4-Hexadienoic acid, ethyl ester, 2,4-Hexadienoic acid, ethyl ester, (2E,4E)-, FEMA No. 2459, Sorbic Acid Ethyl Ester, Ethyl (E,E)-2,4-hexadienoate, HSR16USG4D, Hexa-2,4-dienoic acid ethyl ester, NSC 8874, Ethyl 2,4-hexadienoate, (E,E)-, EINECS 219-258-2, AI3-11732, 2,4-Hexadienoic acid, ethyl ester, (E,E)-, Ethyl trans,trans-2,4-hexadienoate, NSC-8874, (2E,4E)-ethyl hexa-2,4-dienoate, ETHYL SORBATE [FHFI], CHEBI:72819, OZZYKXXGCOLLLO-TWTPFVCWSA-, DTXSID80883712, Ethyl (2E,4E)-2,4-hexadienoate, 2,4-Hexadienoic acid, ethyl ester (9CI), 2,4-Hexadienoic acid, ethyl ester, (E,E)-), (E,E)-2,4-HEXADIENOIC ACID ETHYL ESTER, ethylsorbate, MFCD00009296, UNII-HSR16USG4D, Ethyl sorbate, 98%, SCHEMBL345935, CHEMBL398921, Ethyl sorbate, >=97%, FG, (E,E)-Ethyl 2,4-hexadienoate, FEMA 2459, DTXCID00909221, NSC8874, 5941-48-0, LMFA07010882, AKOS015915299, CS-W014374, Ethyl ester(E,E)-2,4-Hexadienoic acid, 110318-09-7, AS-56445, LS-13455, Ethyl ester(2E,4E)-2,4-Hexadienoic acid, S0055, D78104, trans,trans-hexa-2,4-dienoic acid ethyl ester, 2,4-Hexadienoic acid, ethyl ester, (E,E)-(9CI), 2,4-Hexadienoic acid, ethyl ester, (E,E)- (9CI), Ethyl 2,4-dimethyl-2,4-hexadienoate, not E,E, # 1, Q27140166 |
|---|---|
| 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 | CCOC=O)/C=C/C=C/C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (2E,4E)-hexa-2,4-dienoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O2 |
| Inchi Key | OZZYKXXGCOLLLO-TWTPFVCWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (e,e)-Ethyl 2,4-hexadienoate, 2,4-Hexadienoic acid, ethyl ester, 2,4-Hexadienoic acid, ethyl ester (9CI), 2,4-Hexadienoic acid, ethyl ester, (2E,4E)-, 2,4-Hexadienoic acid, ethyl ester, (E,E)-, 2,4-Hexadienoic acid, ethyl ester, (E,E)- (9CI), 2,4-Hexadienoic acid, ethyl ester, (E,E)-), Ethyl (2E,4E)-2,4-hexadienoate, Ethyl (E,E)-2,4-hexadienoate, Ethyl 2,4-hexadienoate, Ethyl 2,4-hexadienoate, (E,E)-, Ethyl ester(2e,4e)-2,4-hexadienoic acid, Ethyl ester(e,e)-2,4-hexadienoic acid, Ethyl hexa-2,4-dienoate, Ethyl sorbate, Ethyl trans,trans-2,4-hexadienoate, FEMA 2459, Sorbic acid, ethyl ester, Ethyl sorbic acid, 2,4-Hexadienoic acid, ethyl ester (9ci), 2,4-Hexadienoic acid, ethyl ester, (e,e)- (9ci), 2,4-Hexadienoic acid, ethyl ester, (e,e)-), Ethyl (e,e)-2,4-hexadienoate, Ethyl ester(2E,4E)-2,4-hexadienoic acid, ethyl 2,4-hexadienoate, ethyl hexa-2,4-dienoate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C=C/C(=O)OC |
| Compound Name | Ethyl sorbate |
| Kingdom | Organic compounds |
| Exact Mass | 140.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 140.18 |
| 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/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+ |
| Smiles | CCOC(=O)/C=C/C=C/C |
| 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 Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 2. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100608