Cholestane

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:481-21-0

MDL number:MFCD00066412

EINECS number:207-562-8

RTECS number:None

BRN number:2051806

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/ m³, 25/4℃): Undetermined

3. Relative Vapor density (g/cm³, air=1): Undetermined

4. Melting point (ºC): 78-80

5. Boiling point ( ºC, normal pressure): 250

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

7. Refractive index: Undetermined

8. Flash Point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

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

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. Oil and water (polymer) Log value of the partition coefficient (alcohol/water): Undetermined

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

18. Explosion lower limit (%, V/V ): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 118.76

2. Molar volume (cm³/mol): 409.1

3. Isotonic specific volume (90.2K ): 972.0

4. Surface tension (dyne/cm): 31.8

5. Polarizability (10^-24cm³): 47.08

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 11.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 5

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 0

7. Number of heavy atoms: 27

8. Surface charge: 0

9. Complexity: 506

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 8

12��� The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 0

14. The number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Seal and store in a ventilated, dry place to avoid contact with other oxides.

Synthesis method

1. Preparation method:

In a reaction bottle equipped with a stirrer, thermometer, ventilation duct, and reflux condenser (installed with a calcium chloride drying tube), add 250 mL of anhydrous ether, cool to -10~-15°C, and slowly pass in hydrogen chloride for about 45 minutes. Then, 10 g (0.0216 mol) of cholestanone (2) was added at -15°C. Then cool the reaction mixture to -20°C, and add 12.3g (0.19mol) active zinc ^① within 2 to 3 minutes. Slowly raise the temperature to -5°C, stir and react at -5~0°C for 2 hours. Then cool to -15°C, slowly pour the reactant into 130g of crushed ice, and stir thoroughly. The organic layer was separated, and the aqueous layer was extracted with diethyl ether. The ether solutions were combined, washed with saturated sodium chloride, and dried over anhydrous sodium sulfate. Evaporate the ether to obtain a colorless liquid, which solidifies after cooling. Dissolve the solid in 30 to 40 mL of n-hexane, pass it through a silica gel column, and elute with n-hexane. N-hexane was evaporated under reduced pressure to obtain 8 to 8.2 g of cholestane (1), with a yield of 82% to 84%. Recrystallize with ethanol-diethyl ether to obtain 7.3-7.5g of flaky crystals, mp78~79°C. Note: ① Active zinc can be prepared as follows: Soak 16g of zinc powder that has passed through a 300 mesh sieve in 100mL of 2% hydrochloric acid for about 4 minutes until the surface of the zinc powder shines. Pour off the dilute hydrochloric acid and wash 4 times with distilled water. Filter, wash thoroughly with water, and then wash with ethanol, acetone, and ether in sequence. Then vacuum drying at 85-90°C to obtain 13-14g of active zinc, which was immediately used in the reaction. ^[1]

Purpose

None yet