(E)-2-HEXENYL VALERATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | (E)-2-HEXENYL VALERATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 56922-74-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5352974 |
| IUPAC Name | [(E)-hex-2-enyl] pentanoate |
| InChI | InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+ |
| InChI Key | WDXAMNXWZLXISB-BQYQJAHWSA-N |
| Canonical SMILES | CCCCC(=O)OCC=CCCC |
| Molecular Formula | C11H20O2 |
| Wikipedia | (2E)-2-hexenyl pentanoate |
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 | 8 |
| Complexity | 150.0 |
| 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 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 I A I Q A C E A A E g A A I I A K 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 184.146 |
| Exact Mass | 184.146 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| 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+ | 0.9814 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7988 |
| P-glycoprotein Substrate | Non-substrate | 0.6773 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8834 |
| Non-inhibitor | 0.8448 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8778 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5230 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8464 |
| CYP450 2D6 Substrate | Non-substrate | 0.8884 |
| CYP450 3A4 Substrate | Non-substrate | 0.6429 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5955 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9257 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9371 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9060 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9394 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7513 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9061 |
| Non-inhibitor | 0.9234 | |
| AMES Toxicity | Non AMES toxic | 0.8904 |
| Carcinogens | Carcinogens | 0.5628 |
| Fish Toxicity | High FHMT | 0.9657 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9985 |
| Honey Bee Toxicity | High HBT | 0.8019 |
| Biodegradation | Ready biodegradable | 0.8738 |
| Acute Oral Toxicity | III | 0.8991 |
| Carcinogenicity (Three-class) | Non-required | 0.6450 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1920 | LogS |
| Caco-2 Permeability | 1.3369 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7252 | LD50, mol/kg |
| Fish Toxicity | 0.4620 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4285 | 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