Diethyl n-butylmalonate

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:133-08-4

MDL number:MFCD00009170

EINECS number:205-089-1

RTECS number:None

BRN number:None

PubChem number:24847059

Physical property data

1. Properties: colorless liquid with fruity aroma.

2. Boiling point (ºC, 101.3kpa): 235~240

3. Boiling point (ºC, 5.33kpa): 140~145

4. Relative Density: 0.972~0.974

5. Flash point (ºC): 93

6. Solubility: Easily soluble in ethanol and ether, insoluble in water.

Toxicological data

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 56.51

2. Molar volume (cm³/mol): 217.4

3. Isotonic specific volume (90.2K ): 516.6

4. Surface tension (3.0 dyne/cm): 31.8

5. Polarizability (0.5 10^-24cm ³): 22.40

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 9

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 183

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

This product has an anesthetic effect and can cause breathing difficulties after inhalation. It should be noted that the equipment in the production process should be sealed to prevent leakage and maintain good ventilation. Wear protective equipment and wash skin with soap and water after contact.

Storage method

This product is packed in iron drum, specification: 200kg. Store in a dry and cool place. Store and transport according to regulations on flammable chemicals.

Synthesis method

Purpose

Organic synthesis intermediates are mainly used in pharmaceutical manufacturing and are raw materials for drugs such as phenylbutazone (4-butyl-1,2-diphenyl-3,5-pyrazolidinedione).