4H-pyridin-4-one 4H-Pyran-4-one
Structural formula
| Business number | 02YC |
|---|---|
| Molecular formula | C5H4O2 |
| Molecular weight | 96.08 |
| label |
Pyran-4-one, 4H-pyran-4-one, Gamma-pyrone, Gamma-pyrone, 4-pyrone, Pyran-4-one, 4H-Pyran, 4-oxo-, 4H-pyran-4-one, 98+%, 4-Pyrone, Pyrocoman |
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 nD20: 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
