Deoxycholic acid Deoxycholic acid

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:83-44-3

MDL number:MFCD00003673

EINECS number:201-478-5

RTECS number:FZ2100000

BRN number:3219882

PubChem number:24893692

Physical property data

1. Properties: white crystal.

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 176～178℃

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation (º): [α]_D²⁰ +55° (C=1, in ethanol).

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturation Vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

17. Explosion upper limit (% ,V/V): Uncertain

18. Lower explosion limit (%,V/V): Uncertain

19. Solubility: Solubility at 15℃ (g/ L): 0.24 in water, 200.7 in ethanol, 1.16 in ether, 2.94 in chloroform, 10.46 in acetone, and 9.06 in glacial acetic acid. Soluble in alkali hydroxide and alkali carbonate solutions

Toxicological data

1. Acute toxicity:

Rat caliber LD50: 1mg/kg;

Mouse caliber LC50: 1mg/kg

Mouse intravenous LC50 : 130mg/kg

Rabbit intravenous LD50: 2mg/kg

2. Chronic toxicity/carcinogenicity

Mouse skin TCL0: 2700 mg/kg/10W -I; Mouse subcutaneous TCL0: 1120 mg/kg/22W-I

Mouse subcutaneous TC: 1400 mg/kg/22W-I

3. Teratogenicity

p>

Salmonella: 20 mg/L; yeast 2800 umol/L

Ecological data

None

Molecular structure data

1. Molar refractive index: 109.65

2. Molar volume (cm³/mol): 347.8

3. Isotonic specific volume (90.2K ): 905.9

4. Surface tension (dyne/cm): 46.0

5. Polarizability (10^-24cm³): 43.46

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.9

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 77.8

7. Number of heavy atoms: 28

8. Surface charge: 0

9. Complexity: 605

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 10

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

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

1. Add sodium hydroxide and 40% aqueous solution to the ox bile hydrolyzate at 80-90°C, stir for 2h span>, cool to 20°C, filter and adjust the filtrate to pH 1.5 with 50% sulfuric acid at 10°C, filter and wash the precipitate with water until neutral. Stir the wet filter cake with a mixed solution of ethyl acetate and benzene (1:1) at 40°C, filter
while hot to remove the insoluble matter, cool it, and the finished product is the crystals that precipitate in the solution.

Purpose

1. Bacteriology and enzymology research.

2.Deoxycholic acid and its salts are surface-active and are safe and effective emulsifiers in cosmetics and pharmaceuticals. They have antifungal and anti-inflammatory effects. , can be used to treat tooth root diseases. It can be used in the treatment of sebaceous gland hypersecretion in dermatology surgery. Used in products such as perfume powder, it can remove excess sebum and sweat stains without making the skin feel dry.