| Pubchem ID | 5355855 |
|---|---|
| CAS | 140-27-2 |
| IUPAC name | [(E)-3-phenylprop-2-enyl] 3-methylbutanoate |
| Synonyms | 3-Phenylallyl isovalerate|Isovaleric acid, cinnamyl ester|Cinnamyl 3-methylbutanoate|Cinnamyl 3-methyl butyrate|Cinnamyl isovalerianate |
| Categories | Flavor enhancer |
| SMILES | CC(C)CC(=O)OCC=CC1=CC=CC=C1 |
| InCheykey | InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+ |
| 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 |
|---|---|---|---|---|
| 218.296 | 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 |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |