| Pubchem ID | 11509 |
|---|---|
| CAS | 589-38-8 |
| IUPAC name | hexan-3-one |
| Synonyms | Hexan-3-one|Ethyl propyl ketone|3-Oxohexane|Aethylpropylketon|Ethyl n-propyl ketone|3-Hexanone |
| Categories | Flavor enhancer |
| SMILES | CCCC(=O)CC |
| InCheykey | InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 100.161 | 0 | 1 | 3 | 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 | High | 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 | Irritant | Irritant | Degradable |