METHYL 2-HEXENOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYL 2-HEXENOATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 2396-77-2 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5364409 |
| IUPAC Name | methyl (E)-hex-2-enoate |
| InChI | InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3/b6-5+ |
| InChI Key | GFUGBRNILVVWIE-AATRIKPKSA-N |
| Canonical SMILES | CCCC=CC(=O)OC |
| Molecular Formula | C7H12O2 |
| Wikipedia | (2E)-methyl 2-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 A A A E g A B A A A I Q A A E A A A g A A I I Y 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 | 1.9 |
| 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+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.8020 |
| P-glycoprotein Substrate | Non-substrate | 0.7658 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8927 |
| Non-inhibitor | 0.6698 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9222 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5382 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8283 |
| CYP450 2D6 Substrate | Non-substrate | 0.9033 |
| CYP450 3A4 Substrate | Non-substrate | 0.6702 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6713 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9273 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9553 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9285 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9876 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8345 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9335 |
| Non-inhibitor | 0.9759 | |
| AMES Toxicity | Non AMES toxic | 0.5208 |
| Carcinogens | Carcinogens | 0.6037 |
| Fish Toxicity | High FHMT | 0.7954 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8629 |
| Honey Bee Toxicity | High HBT | 0.8452 |
| Biodegradation | Ready biodegradable | 0.8793 |
| Acute Oral Toxicity | III | 0.8094 |
| Carcinogenicity (Three-class) | Non-required | 0.5738 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1663 | LogS |
| Caco-2 Permeability | 1.5558 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6441 | LD50, mol/kg |
| Fish Toxicity | 1.2125 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2595 | 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