| Pubchem ID | 81359 |
|---|---|
| CAS | 6939-75-9 |
| IUPAC name | benzyl 4-oxopentanoate |
| Synonyms | Benzyl 4-oxopentanoate|Benzyl 4-oxovalerate |
| Categories | Flavor enhancer |
| SMILES | CC(=O)CCC(=O)OCC1=CC=CC=C1 |
| InCheykey | InChI=1S/C12H14O3/c1-10(13)7-8-12(14)15-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 206.241 | 0 | 3 | 6 | 43.4 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Optimal Solubility | Binder | Medium | 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 |