| Pubchem ID | 179 |
|---|---|
| CAS | 513-86-0 |
| IUPAC name | 3-hydroxybutan-2-one |
| Synonyms | 3-hydroxy-2-butanone|3-hydroxybutan-2-one|acetylmethylcarbinol|Acetyl methyl carbinol|Dimethylketol|2-Butanone, 3-hydroxy-|2,3-Butanolone|2-Hydroxy-3-butanone|1-Hydroxyethyl methyl ketone|Methanol, acetylmethyl-|Acetoin |Acethoin|gamma-Hydroxy-beta-oxobutane|3-hydroxyl-2-butanone |
| Categories | Flavor enhancer |
| SMILES | CC(C(=O)C)O |
| InCheykey | InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 |
| 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 |
|---|---|---|---|---|
| 88.106 | 1 | 2 | 1 | 37.3 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate Absorption | Too Soluble | Weaker / Non binder | Low | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Degradable |