| Pubchem ID | 7410 |
|---|---|
| CAS | 98-86-2 |
| IUPAC name | 1-phenylethanone |
| Synonyms | 1-Phenylethanone|Methyl phenyl ketone|Phenyl methyl ketone|Acetylbenzene|Ethanone, 1-phenyl-|Benzoyl methide|Hypnone|1-phenylethan-1-one|Acetophenon|Acetylbenzol|1-Phenyl-1-ethanone|Benzoylmethide|Benzene, acetyl-|Acetofenon|Ketone, methyl phenyl |
| Categories | Flavor enhancer |
| SMILES | CC(=O)C1=CC=CC=C1 |
| InCheykey | InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,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 |
|---|---|---|---|---|
| 120.151 | 0 | 1 | 1 | 17.1 |
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 | 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 | Irritant | Degradable |