| Pubchem ID | 8792 |
|---|---|
| CAS | 140-26-1 |
| IUPAC name | 2-phenylethyl 3-methylbutanoate |
| Synonyms | Phenethyl isovalerate|2-Phenylethyl 3-methylbutanoate|2-Phenylethyl isovalerate|Butanoic acid, 3-methyl-, 2-phenylethyl ester|phenethyl 3-methylbutanoate |
| Categories | Flavor enhancer |
| SMILES | CC(C)CC(=O)OCCC1=CC=CC=C1 |
| InCheykey | InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 206.285 | 0 | 2 | 6 | 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 | Binder | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |