Dibutyl Fumarate Dibutyl Fumarate

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:105-75-9

MDL number:MFCD00065141

EINECS number:203-327-9

RTECS number:LT1225000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 0.9869

3. Relative density (25℃, 4℃): 0.9775^42.5

4. Melting point (ºC): 55-57

5. Boiling point (ºC, normal pressure): 150⁴

6. Boiling point (ºC, 4 mmHg): 150

7. Refractive index (n²⁰): 1.4469

8. Relative density (20℃, 4℃ ): 0.9869

9. Specific rotation (º): Undetermined

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

11 . Vapor pressure (mmHg, 20ºC): Undetermined

12. Saturation vapor pressure (kPa, 25ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/water) Log value of distribution coefficient: Undetermined

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

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

19. Solubility: Soluble in organic solvents such as ethanol, ether, acetone, etc., but insoluble in water.

Toxicological data

Acute toxicity: rat oral LD50: 8530mg/kg; mouse peritoneal cavity LD50: 250mg/kg; rabbit skin contact LD50: 15900μL/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 61.25

2. Molar volume (cm³/mol): 227.1

3. Isotonic specific volume (90.2K ): 546.2

4. Surface tension (dyne/cm): 33.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 24.28

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 10

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 52.6

7、  Number of heavy atoms: 16

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. Determine the number of chemical bond stereocenters: 1

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14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

Produced by the esterification reaction of fumaric acid and n-butanol.

Purpose

Used as organic solvents and organic synthesis intermediates.