Methyl hex-3-enoate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl hex-3-enoate |
| CAS number | 2396-78-3 |
| COE number | 10801 |
| JECFA number | 334 |
| Flavouring type | substances |
| FL No. | 09.267 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5362782 |
| IUPAC Name | methyl (E)-hex-3-enoate |
| InChI | InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+ |
| InChI Key | XEAIHUDTEINXFG-SNAWJCMRSA-N |
| Canonical SMILES | CCC=CCC(=O)OC |
| Molecular Formula | C7H12O2 |
| Wikipedia | (3E)-methyl 3-hexenoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.171 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 106.0 |
| 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 g A A A I C A E A A A g A A A A A A Q A A A A A A Q A A I A A I 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 | 128.084 |
| Exact Mass | 128.084 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| 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 | 1 |
| 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+ | 0.9805 |
| Human Intestinal Absorption | HIA+ | 0.9927 |
| Caco-2 Permeability | Caco2+ | 0.7242 |
| P-glycoprotein Substrate | Non-substrate | 0.6922 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8530 |
| Non-inhibitor | 0.9311 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9228 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4410 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8389 |
| CYP450 2D6 Substrate | Non-substrate | 0.9114 |
| CYP450 3A4 Substrate | Non-substrate | 0.6620 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7221 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9419 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9523 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9392 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9699 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8468 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9554 |
| Non-inhibitor | 0.9319 | |
| AMES Toxicity | Non AMES toxic | 0.8207 |
| Carcinogens | Carcinogens | 0.6569 |
| Fish Toxicity | High FHMT | 0.8800 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9240 |
| Honey Bee Toxicity | High HBT | 0.8409 |
| Biodegradation | Ready biodegradable | 0.6205 |
| Acute Oral Toxicity | III | 0.5745 |
| Carcinogenicity (Three-class) | Non-required | 0.6853 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0101 | LogS |
| Caco-2 Permeability | 1.1526 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6757 | LD50, mol/kg |
| Fish Toxicity | 1.5792 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0078 | 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 methyl esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid methyl 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 methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
From ClassyFire