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4H-Pyran-4-one

  • Name 4H-Pyran-4-one
  • EINECS203-634-8
  • CAS No. 108-97-4
  • Density1.192 g/cm3
  • PSA30.21000
  • LogP0.63980
  • SolubilityN/A
  • Melting Point32-34 °C(lit.)
  • FormulaC5H4O2
  • Boiling Point212.5 °C at 760 mmHg
  • Molecular Weight96.0856
  • Flash Point101.1 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety22-24/25
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 108-97-4 (4H-Pyran-4-one)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data25

4H-Pyran-4-one Specification

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

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