| Pubchem ID | 2345 |
|---|---|
| CAS | 120-51-4 |
| IUPAC name | benzyl benzoate |
| Synonyms | Benzoic acid, phenylmethyl ester|Ascabiol|Benylate|Novoscabin|Benzoic acid benzyl ester|Scobenol|Scabitox|Ascabin|Benzyl phenylformate|Phenylmethyl benzoate |
| Categories | Flavor enhancer |
| SMILES | C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 |
| InCheykey | InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | 0-5 mg/kg bw |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 212.248 | 0 | 2 | 4 | 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 | Non-Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |