| Pubchem ID | 6544 |
|---|---|
| CAS | 78-59-1 |
| IUPAC name | 3,5,5-trimethylcyclohex-2-en-1-one |
| Synonyms | Isoacetophorone|3,5,5-Trimethylcyclohex-2-en-1-one|Isoforone|Izoforon|Isoforon |
| Categories | Flavor enhancer |
| SMILES | CC1=CC(=O)CC(C1)(C)C |
| InCheykey | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 |
| 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 |
|---|---|---|---|---|
| 138.21 | 0 | 1 | 0 | 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 |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |