Table 1. Molecular Properties of EP.
| S. No | property name | property value |
|---|---|---|
| 1. | IUPAC name | ethyl 2-oxopropanoate |
| 2. | CAS number | 617-35-6 |
| 3. | SMILES | CCOC(=O)C(C)=O |
| 4. | molecular weight | 116.11 g/mol |
| 5. | number of hydrogen bond donors | 0 |
| 6. | number of hydrogen bond acceptors | 3 |
| 7. | number of rotatable bonds | 3 |
| 8. | logP value | 0.24 |
| 9. | pKa (strongest acidic) | 16.920 |
| 10. | pKa (strongest basic) | –7.720 |
| 11. | exact mass | 116.047344 g/mol |
| 12. | topological polar surface area | 43.4 Å2 |
| 13. | physical properties | colorless liquid, with a sweet, floral-fruity, warm odor |
| 14. | boiling point | 155.0 °C |
| 15. | melting point | 155.0 °C |
| 16. | solubility | slightly solubility (31.3 mg/mL);38 soluble in organic solvents, oils |
| 17. | density | 1.044–1.065 |
| 18. | rat acute toxicity | 1.0990 LD50, mol/kg38 |