2-Methyl-4-carbonyl-2-cyclohexene-1-carboxylic acid ethyl ester
Structural formula
| Business number | 053A |
|---|---|
| Molecular formula | C10H14O3 |
| Molecular weight | 182.22 |
| label |
4-Carbethoxy-3-methyl-2-cyclohexen-1-one, Hagemann’s ester |
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
