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2H-1-Benzopyran-2-one,7-(a-D-glucopyranosyloxy)-4-methyl-

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Name

2H-1-Benzopyran-2-one,7-(a-D-glucopyranosyloxy)-4-methyl-

EINECS 241-794-0
CAS No. 17833-43-1 Density 1.522 g/cm3
PSA 129.59000 LogP -0.71990
Solubility DMSO: 50 mg/mL, clear, colorless to faintly yellow Melting Point 171-173 °C
Formula C16H18O8 Boiling Point 626.9 °C at 760 mmHg
Molecular Weight 338.314 Flash Point 233.9 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 17833-43-1 (4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOPYRANOSIDE HYDRATE) Hazard Symbols N/A
Synonyms

Coumarin,7-(a-D-glucopyranosyloxy)-4-methyl-(8CI);4-Methylumbelliferyl a-D-glucopyranoside;4-Methylumbelliferyl a-D-glucose;4-Methylumbelliferyl a-D-glucoside;4'-Methylumbelliferyl a-D-glucopyranoside;

Article Data 2

2H-1-Benzopyran-2-one,7-(a-D-glucopyranosyloxy)-4-methyl- Specification

The 2H-1-Benzopyran-2-one,7-(a-D-glucopyranosyloxy)-4-methyl-, with the CAS registry number 17833-43-1 and EINECS registry number 241-794-0, has the systematic name of 4-methyl-2-oxo-2H-chromen-7-yl alpha-D-glucopyranoside. It is a kind of white to off-white crystalline powder, and should be stored at 2-8°C. And the molecular formula of the chemical is C16H18O8. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.

The characteristics of 2H-1-Benzopyran-2-one,7-(a-D-glucopyranosyloxy)-4-methyl- are as followings: (1)ACD/LogP: -0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.46; (4)ACD/LogD (pH 7.4): -0.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.32; (8)ACD/KOC (pH 7.4): 13.32; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 81.68 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 80.17 cm3; (15)Molar Volume: 222.1 cm3; (16)Polarizability: 31.78 10-24cm3; (17)Surface Tension: 73.1 dyne/cm; (18)Density: 1.522 g/cm3; (19)Flash Point: 233.9 °C; (20)Enthalpy of Vaporization: 97.54 kJ/mol; (21)Boiling Point: 626.9 °C at 760 mmHg; (22)Vapour Pressure: 1.39E-16 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C/2Oc3cc(O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)ccc3\C(=C\2)C
(2)InChI: InChI=1/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1
(3)InChIKey: YUDPTGPSBJVHCN-JZYAIQKZBA

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