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β-D-Glucopyranosiduronic acid, ethyl

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Name

β-D-Glucopyranosiduronic acid, ethyl

EINECS 200-659-6
CAS No. 17685-04-0 Density 1.52 g/cm3
PSA 116.45000 LogP -2.08490
Solubility N/A Melting Point 160-161°C
Formula C8H14O7 Boiling Point 460 °C at 760 mmHg
Molecular Weight 222.195 Flash Point 187.3 °C
Transport Information N/A Appearance off-white solid
Safety 7-16-36/37-45 Risk Codes 11-23/24/25-39/23/24/25
Molecular Structure Molecular Structure of 17685-04-0 (ETHYL B-D-GLUCURONIDE) Hazard Symbols F,T
Synonyms

Ethyl b-D-glucosiduronic acid;Glucopyranosiduronicacid, ethyl, b-D-(6CI,8CI);BA 2829;Ethyl b-D-glucuronide;

Article Data 4

β-D-Glucopyranosiduronic acid, ethyl Specification

This chemical is called β-D-Glucopyranosiduronic acid, ethyl, and it can also be named as Ethyl glucuronide. With the molecular formula of C8H14O7, its molecular weight is 222.19. The CAS registry number of this chemical is 17685-04-0. Additionally, its product categories are Carbohydrates & Derivatives; Glucuronides; Metabolites.

Other characteristics of the β-D-Glucopyranosiduronic acid, ethyl can be summarised as followings: (1)ACD/LogP: -2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.01; (4)ACD/LogD (pH 7.4): -5.92; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 72.45 Å2; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 46.66 cm3; (15)Molar Volume: 145.3 cm3; (16)Polarizability: 18.5×10-24cm3; (17)Surface Tension: 72.6 dyne/cm; (18)Density: 1.52 g/cm3; (19)Flash Point: 187.3 °C; (20)Enthalpy of Vaporization: 83.12 kJ/mol; (21)Boiling Point: 460 °C at 760 mmHg; (22)Vapour Pressure: 2.13E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(O)[C@H]1OC(OCC)[C@H](O)[C@@H](O)[C@@H]1O
2.InChI: InChI=1/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8?/m0/s1
3.InChIKey: IWJBVMJWSPZNJH-XWBUKDKVBJ

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