| Pubchem ID | 62374 |
|---|---|
| CAS | 1125-21-9 |
| IUPAC name | 2,6,6-trimethylcyclohex-2-ene-1,4-dione |
| Synonyms | 4-Oxoisophorone|2,6,6-Trimethyl-2-cyclohexene-1,4-dione|2,6,6-Trimethylcyclohex-2-ene-1,4-dione|4-Ketoisophorone|Oxopholone|keto-Isophorone|Oxophorone |
| Categories | Flavor enhancer |
| SMILES | CC1=CC(=O)CC(C1=O)(C)C |
| InCheykey | InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3 |
| 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 |
|---|---|---|---|---|
| 152.193 | 0 | 2 | 0 | 34.1 |
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 | Medium | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |