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. ​