| Pubchem ID | 62362 |
|---|---|
| CAS | 531-26-0 |
| IUPAC name | (2-methoxy-4-prop-2-enylphenyl) benzoate |
| Synonyms | Eugenyl benzoate|4-Allyl-2-methoxyphenyl benzoate|Eugenol benzoate|Benzoyl eugenol|p-Eugenol, benzoate |
| Categories | Flavor enhancer |
| SMILES | COC1=C(C=CC(=C1)CC=C)OC(=O)C2=CC=CC=C2 |
| InCheykey | InChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3 |
| 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 |
|---|---|---|---|---|
| 268.312 | 0 | 3 | 6 | 35.5 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Low Solubility | Binder | High | Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |