| Pubchem ID | 7600 |
|---|---|
| CAS | 102-19-2 |
| IUPAC name | 3-methylbutyl 2-phenylacetate |
| Synonyms | Isopentyl 2-phenylacetate|3-Methylbutyl phenylacetate|Benzeneacetic acid, 3-methylbutyl ester|Phenylacetic acid isoamyl ester|Isopentylphenylacetate|Isoamyl alpha-toluate|Phenylacetic acid, isopentyl ester |
| Categories | Flavor enhancer |
| SMILES | CC(C)CCOC(=O)CC1=CC=CC=C1 |
| InCheykey | InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/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 | Weaker / Non binder | High | 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 | Non-Irritant | Non-Irritant | Degradable |