Acetylcitric acid triethyl ester O-Acetylcitric acid triethyl ester

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:77-89-4

MDL number:MFCD00049378

EINECS number:201-066-5

RTECS number:GE8225000

BRN number:1804947

PubChem number:24864221

Physical property data

1. Properties: colorless liquid. Odorless.

2. Density (g/mL, 15/15℃): 1.147

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 1.33kPa): 174- 178

7. Refractive index (n²⁰): 1.4386

8. Flash point (ºC): Undetermined

9 . Specific rotation (º ): Undetermined

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

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

12. Saturated vapor pressure (kPa, 60ºC): 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 : Slightly soluble in water, it can be hydrolyzed by heat at higher temperatures for a long time, increasing the acidity and darkening the color.

Toxicological data

1. Acute toxicity

Rat caliber LD50: 7mg/kg;

Mouse abdominal cavity LD50: 1150mg/kg;

Cat caliber LD50: 8510mg/kg;

2. Other multiple dose toxicity data

Mouse abdominal LD50: 3220mg/kg/14D-I

Cat caliber LD50: 31780 mg /kg/8W-C

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 73.97

2. Molar volume (cm³/mol): 273.6

3. �� Zhang specific volume (90.2K): 683.1

4. Surface tension (dyne/cm): 38.8

5. Polarizability (10^-24cm ³): 29.32

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 8

4. Number of rotatable chemical bonds: 13

5. Number of tautomers: none

6. Topological molecule polar surface area 105

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 395

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. Colorless and transparent oily liquid, boiling point 132℃ (133.3Pa), flash point (open cup) 188℃, solubility in mineral oil is 1.2% (volume), similar to cellulose acetate, nitrocellulose, acetate butyric acid Compatible with cellulose and ethylcellulose. This product has high boiling point, low volatility and hydrolysis resistance, which can make the paint have better light resistance. Non-toxic, LD50=1150mg/kg body weight.

Storage method

Seal and save.

Synthesis method

None yet

Purpose

1. Plastic plasticizer.

2. This product is a non-toxic plasticizer, mainly used as a plasticizer for cellulose resin, non-toxic PVC granulation, production of food packaging materials, medical products, flavoring and fragrance preparation, children’s soft products Toys, cosmetics manufacturing, etc.