| Pubchem ID | 5357002 |
|---|---|
| CAS | 55719-85-2 |
| IUPAC name | 2-phenylethyl (E)-2-methylbut-2-enoate |
| Synonyms | Phenylethyl tiglate|2-Phenylethyl tiglate|Phenethyl 2-methylcrotonate|Benzylcarbinyl tiglate|FEMA No. 2870 |
| Categories | Flavor enhancer |
| SMILES | CC=C(C)C(=O)OCCC1=CC=CC=C1 |
| InCheykey | InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+ |
| 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 |
|---|---|---|---|---|
| 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 | 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 | Irritant | Non-Irritant | Degradable |