Diisobutyl 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:141-04-8

MDL number:MFCD00053722

EINECS number:205-450-3

RTECS number:AV1480000

BRN number:1791084

PubChem number:24868254

Physical property data

1. Properties: colorless liquid.

2. Relative density (g/mL, 25/25℃): 0.950

3. Melting point (ºC): -17

4. Boiling point ( ºC, normal pressure): 293, 187ºC (2kpa)

5. Refractive index (20ºC): 1.4301

6. Flash point (ºC): >110

7. Autoignition point or ignition temperature (ºC): >110

8. Solubility: Insoluble in water, soluble in most organic solvents.

Toxicological data

1. Acute toxicity: rat abdominal LD50: 5950 uL/kg

2. Reproductive toxicity: rat abdominal TDLo: 1190 mg/kg; rat abdominal TDLo: 595 mg/kg

p>

Ecological data

This substance may be harmful to the environment and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 70.37

2. Molar volume (cm³/mol): 267.3

3. Isotonic specific volume (90.2K ): 633.3

4. Surface tension (dyne/cm): 31.5

5. Polarizability (10^-24cm³): 27.89

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 11

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: 220

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

1. Stable under normal temperature and pressure. Under the action of acid or alkali, hydrolysis, alcoholysis and ammonia (amino)lysis reactions can occur.

2. Exist in mainstream smoke.

Storage method

Incompatible materials: strong oxidants, strongAcids, strong bases.

Synthesis method

Obtained from the esterification of adipic acid and isobutanol in the presence of acid catalyst.

Purpose

Mainly used as a plasticizer for cellulose and vinyl resins, and also as a solvent.