Triethyl citrate Triethyl citrate

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:77-93-0

MDL number:MFCD00009201

EINECS number:201-070-7

RTECS number:GE8050000

BRN number:1801199

PubChem number:24856620

Physical property data

1. Properties: Colorless and transparent liquid, with sweet and pleasant fruit wine, plum-like aroma

2. Density (g/mL, 20/4℃): 1.1369

3. Refractive index at room temperature (n²⁰): 1.4455

4. Melting point (ºC): -55

5. Boiling point (ºC, normal Pressure): 294

6. Boiling point (ºC, 0.133kPa): 127

7. Refractive index (20ºC): 1.4455

8. Flash point ( ºC): 110

9. Specific optical rotation (º): Uncertain

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

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

12. Saturation vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain Determined

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil and water (octanol/water ) Log value of distribution coefficient: Uncertain

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

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

19. Solubility: Soluble in most organic solvents. Insoluble in oils. It has good compatibility with most cellulose, polyvinyl chloride, polyvinyl acetate resin and chlorinated rubber. Solubility in water at 25°C is 6.5g/100mL.

Toxicological data

1. Acute toxicity: Rat diameter LD50: 5900 mg/kg; rats inhaled LC50: 1300PPM/6h;

Rat abdominal cavity LD50: 4 mg/kg; rats LD50: 6600mg subcutaneously /kg;

                       Mouse abdominal LD50: 1750 mg/kg; cat caliber LD50: 3500mg/kg;

2. Other multiple dose toxicity data: mouse abdominal LD50: 4900mg/kg/14D-I; cat caliber TDLO: 15904 mg/kg/8W-C

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 64.46

2. Molar volume (cm³/mol): 234.6

3. Isotonic specific volume (90.2K ): 595.5

4. Surface tension (dyne/cm): 41.5

5. Polarizability (10^-24cm³): 25.55

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 7

4. Number of rotatable chemical bonds: 11

5. Number of tautomers: none

6. Topological molecule polar surface area 99.1

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 304

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

Colorless transparent liquid. It has a sweet and pleasant fruit wine, plum-like aroma. Soluble in most organic solvents. Insoluble in oils. It has good compatibility with most cellulose, polyvinyl chloride, polyvinyl acetate resin and chlorinated rubber. Solubility in water (25℃) 6.5g/100cm3.

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

It is produced by direct esterification of citric acid and ethanol, and then through refining processes such as neutralization, water washing, and dealcoholization.

Purpose

Due to its strong solubility, good oil resistance and light resistance, it is mainly used as a plasticizer for thermoplastic resins such as cellulose and vinyl. Also used in the paint industry. It can be used as berry-type food flavor, and the final food content can reach 200mg/kg. Also used as a solvent for nitrocellulose.