Diethyl sebacate Diethyl Sebacate

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:110-40-7

MDL number:MFCD00009219

EINECS number:203-764-5

RTECS number:VS1180000

BRN number:1790779

PubChem number:24899541

Physical property data

1. Properties: colorless or light yellow oily liquid with fruity aroma.

2. Density (g/mL, 20/4ºC): 0.9646

3. Relative density (25℃, 4℃): 0.9588

4. Melting point (ºC): 5

5. Boiling point (ºC): 306⁷⁷³(with decomposition)

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index (20ºC): 1.4369

8. Flash point (ºC): 110

9. Refractive index at room temperature (n²⁵): 1.43255³⁰

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure ( mmHg, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient relationship Value: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Miscible with ethanol and ether, slightly soluble in water, insoluble in benzene.

Toxicological data

1. Irritation: Rabbit skin standard Drez eye dye test: 500mg/24H Mild irritation.

2. Acute toxicity: Rat oral LD50: 14470mg/kg; Guinea pig oral LD50: 7280mg/kg

3. Irritating to eyes, mucous membranes and skin.

Ecological data

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. Polarizability (10^-24cm³): 27.93

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.5

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 does not decompose under normal temperature and pressure. Avoid contact with strong oxidants. Crystallizes when exposed to cold. Decomposition occurs at boiling point. Inhalation of vapors should be avoided.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Obtained from the esterification of sebacic acid and ethanol in the presence of sulfuric acid.

2. Obtained from the esterification of succinic anhydride and ethanol.

3. It is produced by heating and esterifying sebacic acid and ethanol in the presence of concentrated sulfuric acid.

Purpose

Used as cold-resistant plasticizer and solvent for plastics and in organic synthesis. It can also be used in the pharmaceutical industry.