| Pubchem ID | 26204 |
|---|---|
| CAS | 13706-86-0 |
| IUPAC name | 5-methylhexane-2,3-dione |
| Synonyms | 5-Methylhexane-2,3-dione|5-Methyl-2,3-hexanedione|Acetylisopentanoyl|Acetyl isopentanoyl|2,3-HEXANEDIONE, 5-METHYL-|2-Methylhexa-4,5-dione|Acetylisovaleryl |
| Categories | Flavor enhancer |
| SMILES | CC(C)CC(=O)C(=O)C |
| InCheykey | InChI=1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3 |
| 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 |
|---|---|---|---|---|
| 128.171 | 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 |