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