| Pubchem ID | 142266 |
|---|---|
| CAS | 5396-89-4 |
| IUPAC name | benzyl 3-oxobutanoate |
| Synonyms | Benzyl 3-oxobutanoate|Acetoacetic acid benzyl ester|Benzyl acetylacetate|Acetoacetic acid, benzyl ester|Phenylmethyl 3-oxobutanoate |
| Categories | Flavor enhancer |
| SMILES | CC(=O)CC(=O)OCC1=CC=CC=C1 |
| InCheykey | InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 192.214 | 0 | 3 | 5 | 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 |