HuagongsheHuagongshe Chemistry Print Report · For research reference only
Acetoacetic Acid
ACETOACETATE · 3-oxobutanoic acid · diacetic acid · Acetoacitic acid · 3-ketobutyric acid · 3-oxobutanate · 3-KETOBUTYRATE · acetoaceticaci
Identifiers & Physical Properties
| CAS No. | 541-50-4 |
|---|---|
| Molecular formula | C4H6O3 |
| Average molar mass | 102.09 g/mol |
| Monoisotopic mass | 102.03169405 g/mol |
| SMILES | CC(=O)CC(=O)O |
| InChIKey | WDJHALXBUFZDSR-UHFFFAOYSA-N |
| PubChem CID | 96 |
| ChEMBL | CHEMBL1230762 |
| ChEBI | CHEBI:15344 |
| DTXSID | DTXSID00202441 |
Chemical & Physical Properties
| XLogP | -0.4 |
|---|---|
| Topological polar surface area | 54.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 95.1 |
| Drugs | Pharmaceuticals -> Listed in ZINC15 |
| Lipids | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106] |
| Solubility | 1000 mg/mL at 20 °Csol H2O, alcohol |
| Boiling point | 237.00 to 239.00 °C. @ 760.00 mm Hg131.37°C (rough estimate) |
| Melting point | 36.5 °C36-37° |
| Physical Description | Solid |
| Dissociation Constants | 3.59 (at 0 °C) |
| Density | 1.1717 (rough estimate) |
| Refractive index | 1.4540 (estimate) |
| pKa (acidity coefficient) | 3.58(at 18℃) |
| pH | 3.4(1 mM solution)2.83(10 mM solution)2.3(100 mM solution) |
| LogP (partition coefficient) | -0.467 (est) |
| FDA UNII | 4ZI204Y1MC |
| UN transport number | 1759 |
| Hazard class | 8 |
| Packing group | III |
Safety & Regulations
| UN transport number | 1759 |
|---|---|
| Hazard class | 8 |
| Packing group | III |
Applications & Uses
Uses
In organic syntheses.