| Pubchem ID | 7967 |
|---|---|
| CAS | 108-94-1 |
| IUPAC name | cyclohexanone |
| Synonyms | Ketohexamethylene|Pimelic ketone|Sextone|Cyclohexyl ketone|Nadone|Anone|Anon|Cyclohexanon|Hytrol O|Hexanon|oxocyclohexane|ketocyclohexane|Pimelin ketone |
| Categories | Flavor enhancer |
| SMILES | C1CCC(=O)CC1 |
| InCheykey | InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 |
| 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 |
|---|---|---|---|---|
| 98.145 | 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 | Optimal Solubility | Weaker / Non binder | Medium | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Degradable |