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| CAS No.: | 644-46-2 |
|---|---|
| Name: | Allo Maltol |
| Molecular Structure: | |
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| Formula: | C6H6O3 |
| Molecular Weight: | 126.112 |
| Synonyms: | 2-Methyl-5-hydroxy-(4H)-pyran-4-one;2-Methyl-5-hydroxy-1,4-pyrone;3-Hydroxy-6-methyl-4-pyrone;5-Hydroxy-2-methyl-4H-pyran-4-one;5-Hydroxy-2-methyl-g-pyrone;Allomaltol;Kojic acid, a-deoxy-;NSC 166902;a-Deoxykojic acid; |
| Density: | 1.348 g/cm3 |
| Melting Point: | 166 °C |
| Boiling Point: | 285.5 °C at 760 mmHg |
| Flash Point: | 127.7 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 50.44000 |
| LogP: | 0.65380 |
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- Total:21 Page 1 of 1 1
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Specification
The 4H-Pyran-4-one,5-hydroxy-2-methyl-, with the CAS registry number 644-46-2, has the systematic name of 5-hydroxy-2-methyl-4H-pyran-4-one. And the molecular formula of this chemical is C6H6O3. It is a kind of organics, and should be stored in the dry and cool environment.
The physical properties of 4H-Pyran-4-one,5-hydroxy-2-methyl- are as following: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.9; (8)ACD/KOC (pH 7.4): 27.3; (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: 1.56; (14)Molar Refractivity: 30.29 cm3; (15)Molar Volume: 93.5 cm3; (16)Polarizability: 12×10-24cm3; (17)Surface Tension: 51.7 dyne/cm; (18)Density: 1.348 g/cm3; (19)Flash Point: 127.7 °C; (20)Enthalpy of Vaporization: 60.88 kJ/mol; (21)Boiling Point: 285.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000318 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/C=C(\O/C=C1/O)C
(2)InChI: InChI=1/C6H6O3/c1-4-2-5(7)6(8)3-9-4/h2-3,8H,1H3
(3)InChIKey: IQXWFHDFTAZGNB-UHFFFAOYAE