| Pubchem ID | 61997 |
|---|---|
| CAS | 42078-65-9 |
| IUPAC name | 2-phenylethyl 3-methylbut-2-enoate |
| Synonyms | Phenethyl 3-methylbut-2-enoate|2-Phenylethyl senecioate|2-Butenoic acid, 3-methyl-, 2-phenylethyl ester|Phenethyl 3-methylcrotonate|2-Phenylethyl 3-methyl-2-butenoate|Phenethyl 3,3-dimethylacrylate |
| Categories | Flavor enhancer |
| SMILES | CC(=CC(=O)OCCC1=CC=CC=C1)C |
| InCheykey | InChI=1S/C13H16O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 204.269 | 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 |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |