cafestol

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:469-83-0

mdl number:none

einecs number:none

rtecs number:none

brn number:none

pubchem id:none

physical property data

1. character: undetermined

2. density (g/ m³,25/4℃): undetermined

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

4. melting point (ºc): undetermined

5. boiling point (ºc,normal pressure): undetermined

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

7. refractive index: undetermined

8. flash point (ºf): undetermined

9. specific optical rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (kpa,25ºc): undetermined

2、 molar volume（m³/mol)：256.4

3、 isotonic specific volume (90.2k):697.0

4、 surface tension（dyne/cm)：54.5

5、 polarizability(10^-24cm³）：34.95

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 3.3

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 1

5. number of tautomers: none

6. topological molecule polar surface area 53.6

7. number of heavy atoms: 23

8. surface charge: 0

9. complexity: 507

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 6

12. uncertain number of atomic stereocenters: 0

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 in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.

synthesis method

none yet

purpose

none yet

nt-kerning: 0pt” lang=en-us>54.5

5、 polarizability(10^-24cm³）：34.95

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 3.3

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 1

5. number of tautomers: none

6. topological molecule polar surface area 53.6

7. number of heavy atoms: 23

8. surface charge: 0

9. complexity: 507

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 6

12. uncertain number of atomic stereocenters: 0

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 in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.

synthesis method

none yet

purpose

none yet