trans-2-HEXENYL ISOVALERATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | HEX-2-ENYL 3-METHYLBUTANOATE |
| Chemical Names: | HEX-2-ENYL 3-METHYLBUTANOATE |
| CAS number: | 68698-59-9 |
| JECFA number: | 1377 |
| FEMA number: | 3930 |
| 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: | S |
| Report: | RS 952-JECFA 69/151 |
| Tox Monograph: | FAS 60-JECFA 69/628 |
| Specification: | FAO JECFA Monographs 5/136 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5352460 |
| IUPAC Name | [(E)-hex-2-enyl] 3-methylbutanoate |
| InChI | InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+ |
| InChI Key | SAVRWHQEMHIAEB-VOTSOKGWSA-N |
| Canonical SMILES | CCCC=CCOC(=O)CC(C)C |
| Molecular Formula | C11H20O2 |
| Wikipedia | 2-hexenyl isovalerate (2E)- |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 184.279 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 160.0 |
| 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 D Q C g 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 B B A A I Q A C E A A E g A A I I A I A A 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 184.146 |
| Exact Mass | 184.146 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9634 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7436 |
| P-glycoprotein Substrate | Non-substrate | 0.7107 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8230 |
| Non-inhibitor | 0.7057 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9107 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5053 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8475 |
| CYP450 2D6 Substrate | Non-substrate | 0.8934 |
| CYP450 3A4 Substrate | Non-substrate | 0.5704 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6505 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9065 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9436 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9053 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9537 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7432 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9110 |
| Non-inhibitor | 0.9269 | |
| AMES Toxicity | Non AMES toxic | 0.8427 |
| Carcinogens | Carcinogens | 0.6471 |
| Fish Toxicity | High FHMT | 0.9600 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9975 |
| Honey Bee Toxicity | High HBT | 0.8341 |
| Biodegradation | Ready biodegradable | 0.7676 |
| Acute Oral Toxicity | III | 0.8806 |
| Carcinogenicity (Three-class) | Non-required | 0.4907 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0253 | LogS |
| Caco-2 Permeability | 1.3550 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8180 | LD50, mol/kg |
| Fish Toxicity | 0.8035 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0538 | 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 - 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