METHYL SORBATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHYL 2,4-HEXADIENOATE |
| Chemical Names: | METHYL (2E,4E)-HEXA-2,4-DIENOATE |
| CAS number: | 689-89-4 |
| JECFA number: | 1177 |
| FEMA number: | 3714 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2003 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 922-JECFA 61/64 |
| Tox Monograph: | FAS 52-JECFA 61/235 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/107 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5323650 |
| IUPAC Name | methyl (2E,4E)-hexa-2,4-dienoate |
| InChI | 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 |
| Canonical SMILES | CC=CC=CC(=O)OC |
| Molecular Formula | C7H10O2 |
| Wikipedia | methyl sorbate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.155 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 134.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C A C A g A I C C A A A B A C I A C D S C A A A A A A A A A A I C A A A A E A I B A A A I Q A A E A A A A A A A o Y A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 126.068 |
| Exact Mass | 126.068 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9734 |
| Human Intestinal Absorption | HIA+ | 0.9926 |
| Caco-2 Permeability | Caco2+ | 0.6877 |
| P-glycoprotein Substrate | Non-substrate | 0.8283 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9445 |
| Non-inhibitor | 0.9289 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9304 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6149 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8165 |
| CYP450 2D6 Substrate | Non-substrate | 0.9385 |
| CYP450 3A4 Substrate | Non-substrate | 0.7102 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8607 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9544 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9720 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9537 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9828 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9136 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9735 |
| Non-inhibitor | 0.9856 | |
| AMES Toxicity | Non AMES toxic | 0.7896 |
| Carcinogens | Carcinogens | 0.6490 |
| Fish Toxicity | High FHMT | 0.6624 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6135 |
| Honey Bee Toxicity | High HBT | 0.8865 |
| Biodegradation | Ready biodegradable | 0.7597 |
| Acute Oral Toxicity | III | 0.8920 |
| Carcinogenicity (Three-class) | Non-required | 0.6779 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2469 | LogS |
| Caco-2 Permeability | 1.4443 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4641 | LD50, mol/kg |
| Fish Toxicity | 1.6841 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7363 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| 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 |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire