Structural formula
Business number | 027G |
---|---|
Molecular formula | C11H14O3 |
Molecular weight | 194.23 |
label |
butylparaben, n-Butyl 4-hydroxybenzoate, n-Butylparaben, Butylparaben, 4-Hydroxybenzoicaicdbutylester, p-Hydroxybenzoic acid n-butyl ester, Butyl paraben, HOC6H4CO2(CH2)3CH3, preservative |
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.