2-methyl-4-carbonyl-2-cyclohexene-1-carboxylic acid ethyl ester

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:487-51-4

mdl number:mfcd00001582

einecs number:207-657-4

rtecs number:none

brn number:1371741

pubchem number:24892746

physical property data

1. character: undetermined

2. density (g/ m³,25/4℃): 1.078

3. relative vapor density (g/cm³,air=1): undetermined

4. melting point (ºc): undetermined

5. boiling point (ºc,normal pressure):268-272

6. boiling point (ºc,5.2kpa): undetermined

7. refractive index:1.488

8. flash point (ºf):230

9. specific optical 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 (octanol/logarithmic value of partition coefficient for water: undetermined

17. explosion limit (%,v/v): undetermined

18. lower explosion limit (%,v/v): undetermined

19. solubility: undetermined

toxicological data

none yet

ecological data

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

molecular structure data

1、 moore’s foldrate: 47.69

2、 molar volume（ m³/mol):168.3

3、 isotonic specific volume（ 90.2k):413.4

4、 surface tension（ 3.0 dyne/cm):36.3

5、 polarizability(0.5 10^-24cm ³):18.90

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 0.7

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 3

5. number of tautomers: 13

6. topological molecule polar surface area 43.4

7. number of heavy atoms: 13

8. surface charge: 0

9. complexity: 253

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 1

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

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

storage method

save sealed and placed in a ventilated, dry environment

synthesis method

none yet

purpose

none yet

resource:allhdi.com