2-Cyclohexylcyclohexanone

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:90-42-6

MDL number:None

EINECS number:201-991-4

RTECS number:DT7400000

BRN number:None

PubChem ID:None

Physical property data

1. Character: light purple crystal

2. Density (g/mL, 25/4℃): 0.9696

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

4. Melting point (ºC): -32

5. Boiling point (ºC, normal pressure): 264

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

7. Refractive index at room temperature (n²⁵): 1.4877

8. Flash point (ºC): > 110

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

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14. Critical temperature (ºC): 513.85

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) distribution coefficient Log value: Undetermined

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

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

19. Solubility: Slightly soluble in water, soluble in alcohol, ether and benzene

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 53.51

2. Molar volume (cm³/mol): 183.0

3. Isotonic specific volume (90.2K ): 452.7

4. Surface tension (dyne/cm): 37.4

5. Polarizability (10^-24cm³)：21.21

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Extension�Molecular polar surface area 17.1

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 180

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 1

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

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

Synthesis method

None

Purpose

Organic Synthesis. ​