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.