CAS No.496-63-9,3-hydroxy-4H-pyran-4-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	496-63-9
Name:	3-hydroxy-4H-pyran-4-one
Article Data:	20

Formula:	C₅H₄O₃
Molecular Weight:	112.085
Synonyms:	3-Hydroxy-4-pyrone;3-Hydroxy-4H-pyran-4-one;3-Hydroxypyran-4-one;4H-pyran-4-one, 3-hydroxy-;Pyrocomenic acid;NSC 78608;Pyran-4-one, 3-hydroxy-;
EINECS:	207-823-6
Density:	1.483g/cm³
Melting Point:	117-118oC
Boiling Point:	298.7 °C at 760 mmHg
Flash Point:	139.9 °C
Solubility:	6.54E+05 mg/L at 25 °C in water
PSA:	50.44000
LogP:	0.34540

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Specification

This chemical is called Pyromeconic acid, and it can also be named as 3-hydroxy-4H-pyran-4-one. With the CAS number of 496-63-9, its IUPAC name is 3-hydroxypyran-4-one. In addition, the molecular formula of Pyromeconic acid is C₅H₄O_3,and its formula weight is 112.08346.

Other characteristics of this chemical can be summarised as followings: (1)ACD/LogP: -0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.57; (4)ACD/LogD (pH 7.4): -0.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.58; (8)ACD/KOC (pH 7.4): 9.15; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 25.58 cm³; (15)Molar Volume: 75.5 cm³; (16)Polarizability: 10.14×10^-24cm³; (17)Surface Tension: 65 dyne/cm; (18)Density: 1.483 g/cm³; (19)Flash Point: 139.9 °C; (20)Enthalpy of Vaporization: 62.49 kJ/mol; (21)Boiling Point: 298.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000125 mmHg at 25°C; (23)log P (octanol-water) -0.92; (24)Water Solubility: 6.54E+05 mg/L at 25°C; (25)Henry's Law Constant 4.18E-06 atm-m³/mole at 25°C; (26)Atmospheric OH Rate Constant 4.18E-11 cm³/molecule-sec at 25°C.

Preparation of the Pyromeconic acid: With the reactants of 3-acetoxy-pyran-4-one and the reagent of H₂O, the product of Pyromeconic acid would be made. Besides, this reaction should take for 2 hours.

Uses of the Pyromeconic acid: Using the reatants of 3-hydroxy-pyran-4-one and iodomethane, the reagent of K₂CO₃and the solvent ofacetonitrile, you can get the product of 3-methoxy-pyran-4-one. And this reaction should take for 24 hours at the temperature 50 ℃.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/C=C\O/C=C1/O
(2)InChI: InChI=1/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H
(3)InChIKey: VEYIMQVTPXPUHA-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H
(5)Std. InChIKey: VEYIMQVTPXPUHA-UHFFFAOYSA-N