| Pubchem ID | 62539 |
|---|---|
| CAS | 4437-51-8 |
| IUPAC name | hexane-3,4-dione |
| Synonyms | hexane-3,4-dione|Bipropionyl|Dipropionyl|Diethyl diketone|3,4-hexane dione|UNII-4M4NPR5VGD|3,4-hexandione|FEMA No. 3168 |
| Categories | Flavor enhancer |
| SMILES | CCC(=O)C(=O)CC |
| InCheykey | InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 114.144 | 0 | 2 | 3 | 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 | Optimal Solubility | Weaker / Non 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 |