| Pubchem ID | 11747 |
|---|---|
| CAS | 600-14-6 |
| IUPAC name | pentane-2,3-dione |
| Synonyms | Acetylpropionyl|Acetyl propionyl|2,3-Pentadione|Acetylpropionyl (VAN)|Acetyl propionyl (natural)|Pentan-2,3-dione|2,3-pentane-dione|ethyl methyl diketone|FEMA No. 2841 |
| Categories | Flavor enhancer |
| SMILES | CCC(=O)C(=O)C |
| InCheykey | InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 100.117 | 0 | 2 | 2 | 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 | Low | 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 |