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.