METHYL trans-2-OCTENOATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | METHYL TRANS-2-OCTENOATE |
| CAS number: | 7367-81-9 |
| JECFA number: | 1811 |
| FEMA number: | 3712 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | N |
| Report: | RS 952-JECFA 69/88 |
| Tox Monograph: | FAS 60-JECFA 69/331 |
| Specification: | FAO JECFA Monographs 5/94 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5364532 |
| IUPAC Name | methyl (E)-oct-2-enoate |
| InChI | InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+ |
| InChI Key | CJBQSBZJDJHMLF-BQYQJAHWSA-N |
| Canonical SMILES | CCCCCC=CC(=O)OC |
| Molecular Formula | C9H16O2 |
| Wikipedia | (E)-methyl 2-octenoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.225 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 128.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 I A I Q A A E A A A g A A I I Y 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 156.115 |
| Exact Mass | 156.115 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9858 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.8081 |
| P-glycoprotein Substrate | Non-substrate | 0.6510 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8750 |
| Non-inhibitor | 0.6450 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9050 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5242 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8278 |
| CYP450 2D6 Substrate | Non-substrate | 0.8838 |
| CYP450 3A4 Substrate | Non-substrate | 0.6396 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5461 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9274 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9462 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9327 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9861 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8031 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9321 |
| Non-inhibitor | 0.9274 | |
| AMES Toxicity | Non AMES toxic | 0.8872 |
| Carcinogens | Carcinogens | 0.5479 |
| Fish Toxicity | High FHMT | 0.9385 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9401 |
| Honey Bee Toxicity | High HBT | 0.8123 |
| Biodegradation | Ready biodegradable | 0.8360 |
| Acute Oral Toxicity | III | 0.8899 |
| Carcinogenicity (Three-class) | Non-required | 0.6414 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6032 | LogS |
| Caco-2 Permeability | 1.3783 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8050 | LD50, mol/kg |
| Fish Toxicity | 0.8523 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6389 | 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