| Pubchem ID | 5273467 |
|---|---|
| CAS | 7779-65-9 |
| IUPAC name | 3-methylbutyl (E)-3-phenylprop-2-enoate |
| Synonyms | Isopentyl 3-phenylacrylate|Isoamyl beta-phenylacrylate|Isoamyl 3-phenyl propenoate|Isoamyl cinnamate |Isopentyl alcohol, cinnamate|Isopentyl 3-phenylpropenoate |
| Categories | Flavor enhancer |
| SMILES | CC(C)CCOC(=O)C=CC1=CC=CC=C1 |
| InCheykey | InChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/b9-8+ |
| 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 | Non-Irritant | Non-Irritant | Degradable |