Butylparaben

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:94-26-8

MDL number:MFCD00016478

EINECS number:202-318-7

RTECS number:DH1980000

BRN number:1103741

PubChem number:24895855

Physical property data

1. Properties: White crystalline powder. Slightly special smell.

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

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

4. Melting point (ºC): 68-69

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

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

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. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in ethanol, acetone, chloroform and Diethyl ether, slightly soluble in water and propylene glycol.

Toxicological data

None yet

Ecological data

Molecular structure data

1. Molar refractive index: 53.87

2. Molar volume (cm³/mol): 166.2

3. Isotonic specific volume (90.2K): 440.5

4. Surface tension (dyne/cm): 49.3

5. Polarizability (10^-24cm³): 21.35

Calculate chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 4

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 171

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

None yet

Storage method

Store in a sealed, cool and dry place.

Synthesis method

1. Obtained from the esterification of p-hydroxybenzoic acid and butanol. Heat butanol and p-hydroxybenzoic acid together to dissolve, slowly add sulfuric acid dropwise, and continue the reflux reaction 8h after the addition is complete. Let cool, add 4% sodium carbonate solution, separate the water layer, drive out the butanol with steam, let cool, filter to get the crude product, and then recrystallize with ethanol (in Solubility in ethanol: 200g/100ml).

Purpose

1. Antiseptics and disinfectants.

2. Organic synthesis intermediates; antiseptic additives for medicine, food, cosmetics, film and high-end products; reagents. Its main use is as a preservative and bactericidal agent for food. Among parabens, it has the strongest antiseptic and bactericidal power. Because of its poor water solubility, it is often used together with other esters.