Products Categories
CAS No.: | 108-97-4 |
---|---|
Name: | 4H-Pyran-4-one |
Article Data: | 25 |
Molecular Structure: | |
Formula: | C5H4O2 |
Molecular Weight: | 96.0856 |
Synonyms: | 4-Pyrone;4H-Pyran, 4-oxo-;Pyran-4-one;Gamma-pyrone;4-oxo-4H-Pyran; |
EINECS: | 203-634-8 |
Density: | 1.192 g/cm3 |
Melting Point: | 32-34 °C(lit.) |
Boiling Point: | 212.5 °C at 760 mmHg |
Flash Point: | 101.1 °C |
Safety: | 22-24/25 |
PSA: | 30.21000 |
LogP: | 0.63980 |
The 4H-Pyran-4-one, with the CAS registry number 108-97-4, is also known as 4-oxo-4H-Pyran. Its EINECS number is 203-634-8. This chemical's molecular formula is C5H4O2 and molecular weight is 96.08. What's more, its systematic name is pyran-4-one. You should not breathe dust. When using it, you should avoid contacting with skin and eyes. It is an unsaturated cyclic chemical compound. It is isomeric with 2-pyrone. It forms the central core of several natural chemical compounds including maltol and kojic acid and of the important class of the flavones.
Physical properties of 4H-Pyran-4-one are: (1)ACD/LogP: -0.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.34; (4)ACD/BCF (pH 5.5): 1; (5)ACD/KOC (pH 5.5): 15.61; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 26.3 Å2; (10)Index of Refraction: 1.507; (11)Molar Refractivity: 24 cm3; (12)Molar Volume: 80.5 cm3; (13)Surface Tension: 38.9 dyne/cm; (14)Density: 1.192 g/cm3; (15)Flash Point: 101.1 °C; (16)Enthalpy of Vaporization: 44.88 kJ/mol; (17)Boiling Point: 212.5 °C at 760 mmHg; (18)Vapour Pressure: 0.173 mmHg at 25°C.
Uses of 4H-Pyran-4-one: it can be used to produce 1-cyclopropyl-1H-pyridin-4-one by heating. It will need solvent H2O with the reaction time of 3 hours. It's a reaction of condensation. The yield is about 60%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=COC=CC1=O
(2)InChI: InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H
(3)InChIKey: CVQUWLDCFXOXEN-UHFFFAOYSA-N