Butylparaben

Butyl paraben structural formula

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.

This article is from the Internet, does not represent the position of Toluene diisocyanate reproduced please specify the source.https://www.polyether-factory.com/archives/18780

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