Diethyl Oxalacetate Diethyl Oxalacetate

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:108-56-5

MDL number:MFCD00059229

EINECS number:203-594-1

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid, acidic.

2. Density (g/mL, 25℃): 1.14

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 1mm Hg): 87

7. Refractive index (_D²⁰): Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (ºC): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC ): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined Determined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, miscible with ethanol, ether, benzene, etc.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 42.69

2. Molar volume (cm³/mol): 164.6

3. Isotonic specific volume (90.2K ): 404.9

4. Surface tension (dyne/cm): 36.5

5. Polarizability (10-24cm3): 16.92

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.8

2. Hydrogen bondingNumber of compounds: 0

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 7

5. Tautomers Number: 3

6. Topological molecule polar surface area 69.7

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 209

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain Number of atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15 .Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

The preparation method is to add ethyl acetate, ethyl oxalate and sodium ethoxide into a three-necked flask, react to obtain diethyl oxaloacetate salt, and then acidify to obtain diethyl oxaloacetate.

Purpose

Diethyl oxaloacetate is an intermediate of the herbicide imidazolin. Organic synthesis intermediate, used in the production of leucine.