| Pubchem ID | 60998 |
|---|---|
| CAS | 102-13-6 |
| IUPAC name | 2-methylpropyl 2-phenylacetate |
| Synonyms | 2-Methylpropyl phenylacetate|Isobutyl phenylethanoate|Phenylacetic Acid Isobutyl Ester|Phenylacetic acid, isobutyl ester|Isobutyl alpha-toluate|Acetic acid, phenyl-, isobutyl ester|2-Methylpropyl benzeneacetate|2-methylpropyl 2-phenylacetate |
| Categories | Flavor enhancer |
| SMILES | CC(C)COC(=O)CC1=CC=CC=C1 |
| InCheykey | InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 192.258 | 0 | 2 | 5 | 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 |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |