Propylparaben

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:94-13-3

MDL number:MFCD00002354

EINECS number:202-307-7

RTECS number:DH2800000

BRN number:1103245

PubChem number:24898712

Physical property data

1. Character: white crystal

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 96-97

5. Boiling point (ºC, normal pressure): 133

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

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: Very slightly soluble in water, soluble in ethanol, acetone and propylene glycol.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 49.24

2. Molar volume (cm³/mol): 149.7

3. Isotonic specific volume (90.2K ): 400.7

4. Surface tension (dyne/cm): 51.3

5. Polarizability (10^-24cm³): 19.52

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3.�Number of � bond receptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 4

6. Topological molecules Polar surface area 46.5

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 160

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

This product should be kept sealed.

Synthesis method

1. Obtained from the esterification of p-hydroxybenzoic acid and n-propanol. Mix p-hydroxybenzoic acid and propanol, heat to dissolve, slowly add sulfuric acid, continue to heat and reflux for 8h, then cool and pour 4% Precipitate crystals from sodium carbonate solution, filter, wash with water until neutral to obtain crude product, and then recrystallize with ethanol to obtain the finished product. During preparation, cation exchange resin can also be used instead of sulfuric acid catalyst.

2. It is prepared by esterification of p-hydroxybenzoic acid and n-propanol, decolorization and recrystallization.

Purpose

Used as preservatives, antioxidants, and bactericides in food, cosmetics, drugs, etc. See also ethyl parahydroxybenzoate.