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