| Pubchem ID | 92780 |
|---|---|
| CAS | 39413-05-3 |
| IUPAC name | 4-propan-2-ylcyclohex-2-en-1-one |
| Synonyms | 4-Isopropyl-2-cyclohexenone|Crypton|Cryptone |
| Categories | Preservative |
| SMILES | CC(C)C1CCC(=O)C=C1 |
| InCheykey | InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3 |
| Natural | nan |
| E No. | E384 |
| 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 | 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 | Non 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 |