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CAS No.: | 146-72-5 |
---|---|
Name: | 3-O-(3H-METHYL)-D-GLUCOSE |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C7H14O6 |
Molecular Weight: | 194.185 |
Synonyms: | methylglucose;3-OMG |
EINECS: | 205-677-8 |
Density: | 1.394 g/cm3 |
Melting Point: | 158 °C |
Boiling Point: | 474.2 °C at 760 mmHg |
Flash Point: | 196.1 °C |
Hazard Symbols: | F |
Risk Codes: | 11 |
Safety: | 16 |
PSA: | 107.22000 |
LogP: | -2.72470 |
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The D-Glucose, 3-O-methyl-, with the CAS registry number of 146-72-5, is also known as D-glucose, 3-O-methyl-. This chemical's molecular formula is C7H14O6 and molecular weight is 194.182460. What's more, its IUPAC name is (2R,3S,4R,5R)-2,4,5,6-Tetrahydroxy-3-methoxyhexanal.
Physical properties about the D-Glucose, 3-O-methyl- are: (1)ACD/LogP: -0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.99; (4)ACD/LogD (pH 7.4): -0.99; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.91; (8)ACD/KOC (pH 7.4): 6.91; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 63.22 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 42.38 cm3; (15)Molar Volume: 139.2 cm3; (16)Surface Tension: 65 dyne/cm; (17)Density: 1.394 g/cm3; (18)Flash Point: 196.1 °C; (19)Enthalpy of Vaporization: 85.01 kJ/mol; (20)Boiling Point: 474.2 °C at 760 mmHg; (21)Vapour Pressure: 5.53E-11 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C[C@H](O)[C@@H](OC)[C@H](O)[C@H](O)CO
(2) InChI: InChI=1/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1
(3) InChIKey: RMTFNDVZYPHUEF-XZBKPIIZBD