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.