4h-pyridin-4-one 4h-pyran-4-one

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:108-97-4

mdl number:mfcd00006576

einecs number:203-634-8

rtecs number:none

brn number:105293

pubchem id:none

physical property data

1. properties: light yellow to reddish yellow solid

2. boiling point (ºc): 212.5

3. melting point (ºc): 32.5

4. flash point (ºc): 101

5. relative densityd₄²⁰: 1.192

6. refractive index n_d²⁰: 1.5238

7. solubility: easily soluble in water, chloroform, ether, soluble in ethanol ,benzene.

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 24.00

2. molar volume (cm³/mol): 80.5

3. isotonic specific volume (90.2k ): 201.3

4. surface tension (dyne/cm): 38.9

5. polarizability (10-24cm3): 9.51

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 0.1

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 0

5. number of tautomers: none

6. topological molecule polar surface area 26.3

7. number of heavy atoms: 7

8. surface charge: 0

9. complexity: 119

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

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

1. existence form: existing in tobacco leaves

storage method

storage temperature: 4℃

synthesis method

none

purpose

none