dibutyl adipate dibutyl adipate

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:105-99-7

mdl number:mfcd00009451

einecs number:203-350-4

rtecs number:av0900000

brn number:none

pubchem number:24858733

physical property data

1. properties: colorless and transparent liquid.

2. relative density (g/ml, 20/4℃): 0.9613

3. relative density (25℃, 4℃): 0.9093^87.1

4. melting point (ºc): -32.4

5. boiling point (ºc): 165¹⁰

6. boiling point (ºc, 1.86kpa): 183

7. refractive index (20ºc): 1.4369

8. flash point (ºc): 110

9. ratio optical rotation (º): not determined

10. autoignition point or ignition temperature (ºc): not determined

11. vapor pressure (mmhg, 20ºc): not determined

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12. saturated vapor pressure (kpa, 25ºc): 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

17. explosion upper limit (%, v/v): undetermined

18. explosion lower limit (%, v/v): undetermined

19. solubility: soluble soluble in ether and ethanol, insoluble in water.

toxicological data

1. acute toxicity: rat pass 50: 12900mg/kg; rats inhale lc:> 17mg/m3/4h; rat peritoneal cavity ld50: 5244 μl/kg; mice ld50: 16890mg/kg; mouse inhaled inhalation; mice inhaled inhalation lc: >17mg/m3/2h; rabbit skin contact ld50: 20ml/kg; 2. other multiple dose toxicity: rabbit skin contact tdlo: 30ml/kg/6w-i; 3. reproductive toxicity: 5-15 days after conception transperitoneal tdlo in rats: 1049mg/kgsex/duration; transperitoneal tdlo in rats 5-15 days pregnant: 1748mg/kgsex/duration;

ecological data

temporarily�

molecular structure data

1. molar refractive index: 70.45

2. molar volume (cm³/mol): 266.5

3. isotonic specific volume (90.2k ): 638.6

4. surface tension (dyne/cm): 32.9

5. dielectric constant:

6. dipole moment (10^-24cm³):

7. polarizability: 27.93

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 3.1

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 4

4. number of rotatable chemical bonds: 13

5. number of tautomers: none

6. topological molecule polar surface area 52.6

7. number of heavy atoms: 18

8. surface charge: 0

9. complexity: 202

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

it is a flammable liquid. it is easy to cause combustion when exposed to open flames or high heat.

storage method

stored in a cool, dry place

synthesis method

obtained from the reaction of adipic acid and n-butanol.

purpose

used as an intermediate in organic synthesis and generally used as a solvent. it can also be used as a plasticizer for vinyl and cellulose resins.