| Pubchem ID | 31266 |
|---|---|
| CAS | 123-68-2 |
| IUPAC name | prop-2-enyl hexanoate |
| Synonyms | Allyl caproate|Hexanoic acid, 2-propenyl ester|2-Propenyl n-hexanoate |
| Categories | Flavor enhancer |
| SMILES | CCCCCC(=O)OCC=C |
| InCheykey | InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Danger |
| ADI Value | 0-0.13 mg/kg bw |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 156.225 | 0 | 2 | 7 | 26.3 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Slightly Soluble | Weaker / Non binder | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |