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CAS No.: | 496-63-9 |
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Name: | 3-hydroxy-4H-pyran-4-one |
Article Data: | 20 |
Molecular Structure: | |
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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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 C5H4O3, 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: 10.14×10-24 cm3; (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 K2CO3 and the solvent of acetonitrile, 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