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| CAS No.: | 17685-04-0 |
|---|---|
| Name: | ETHYL B-D-GLUCURONIDE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C8H14O7 |
| Molecular Weight: | 222.195 |
| Synonyms: | Ethyl b-D-glucosiduronic acid;Glucopyranosiduronicacid, ethyl, b-D-(6CI,8CI);BA 2829;Ethyl b-D-glucuronide; |
| EINECS: | 200-659-6 |
| Density: | 1.52 g/cm3 |
| Melting Point: | 160-161°C |
| Boiling Point: | 460 °C at 760 mmHg |
| Flash Point: | 187.3 °C |
| Appearance: | off-white solid |
| Hazard Symbols: | F,T |
| Risk Codes: | 11-23/24/25-39/23/24/25 |
| Safety: | 7-16-36/37-45 |
| PSA: | 116.45000 |
| LogP: | -2.08490 |
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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