Dibutyl Fumarate Dibutyl Fumarate
Structural formula
| Business number | 02S9 |
|---|---|
| Molecular formula | C12H20O4 |
| Molecular weight | 228.28 |
| label |
Fumaric Acid Dibutyl Ester |
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℃): 0.977542.5
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.