| Pubchem ID | 12578 |
|---|---|
| CAS | 645-13-6 |
| IUPAC name | 1-(4-propan-2-ylphenyl)ethanone |
| Synonyms | 4'-Isopropylacetophenone|p-Isopropylacetophenone|Cuminone|1-(4-Isopropylphenyl)ethanone|Ethanone, 1-[4-(1-methylethyl)phenyl]-|Acetophenone, 4'-isopropyl- |
| Categories | Flavor enhancer |
| SMILES | CC(C)C1=CC=C(C=C1)C(=O)C |
| InCheykey | InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3 |
| 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 |
|---|---|---|---|---|
| 162.232 | 0 | 1 | 2 | 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 | Non-Irritant | Degradable |