HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Methyl-3-oxopropanoic acid
2-Methyl-3-oxopropanoic acid · 2-methyl-3-oxo-propanoic acid · Propanoic acid, 2-methyl-3-oxo-
Identifiers & Physical Properties
| CAS No. | 6236-08-4 |
|---|---|
| Molecular formula | C4H6O3 |
| Average molar mass | 102.09 g/mol |
| Monoisotopic mass | 102.03169405 g/mol |
| SMILES | CC(C=O)C(=O)O |
| InChIKey | VOKUMXABRRXHAR-UHFFFAOYSA-N |
| PubChem CID | 296 |
| ChEBI | CHEBI:16256 |
| DTXSID | DTXSID60274265 |
Chemical & Physical Properties
| XLogP | 0 |
|---|---|
| Topological polar surface area | 54.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 86.9 |
| Lipids | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106] |
| Physical Description | Solid |
| Melting point | 165-166 °C |
| Boiling point | 121 °C(Press: 9 Torr) |
| Density | 1.175±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 3.74±0.10(Predicted) |
| FDA UNII | 036CTC7X1V |