Ethyl glucuronide

Base Information

• Chemical Name: Ethyl glucuronide
• CAS No.: 17685-04-0
• Molecular Formula: C₈H₁₄O₇
• Molecular Weight: 222.195
• Hs Code.: 38220090
• UNII: 6KG78CD48M
• DSSTox Substance ID: DTXSID00904317
• Metabolomics Workbench ID: 40881
• Nikkaji Number: J751.642H
• Wikidata: Q59660636
• Wikipedia: Ethyl_glucuronide
• Mol file: 17685-04-0.mol

Synonyms:ethyl beta-D-6-glucosiduronic acid;ethyl glucuronide;ethyl-beta-D-glucopyranosiduronic acid;ethylglucuronide

Chemical Property of Ethyl glucuronide

Chemical Property:

• Appearance/Colour: off-white solid
• Vapor Pressure: 2.13E-10mmHg at 25°C
• Melting Point: 160-161°C
• Refractive Index: 1.554
• Boiling Point: 460 °C at 760 mmHg
• PKA: 2.84±0.70(Predicted)
• Flash Point: 187.3 °C
• PSA: 116.45000
• Density: 1.52 g/cm³
• LogP: -2.08490
• Storage Temp.: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Solubility.: Methanol (Sparingly), Water (Slightly)
• XLogP3: -1.4
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 222.07395278
• Heavy Atom Count: 15
• Complexity: 231

Purity/Quality:

99%, ^*data from raw suppliers

Ethyl Glucuronide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,T
• Hazard Codes: F,T
• Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1C(C(C(C(O1)C(=O)O)O)O)O
• Isomeric SMILES: CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
• Uses: Ethyl β-D-Glucuronide is a useful diagnostic marker for alcohol consumption, and acts as a marker to assess acute or chronic excessive alcohol consumption.

Technology Process of Ethyl glucuronide

There total 6 articles about Ethyl glucuronide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

methyl (ethyl 2,3,4-tri-O-acetyl-β-D-glucopyranosid)uronate (77392-66-6) → 1-O-ethyl-β-D-glucuronic acid (150659-53-3,17685-04-0)

Guidance literature:

With methanol; sodium methylate; at 20 ℃; for 1h;

Reference yield:

ethanol (64-17-5) + 1-bromo-2,3,4-tri-O-acetyl-α-D-glucuronic acid methyl ester (21085-72-3) → 1-O-ethyl-β-D-glucuronic acid (150659-53-3,17685-04-0)

Guidance literature:

ethanol; 1-bromo-2,3,4-tri-O-acetyl-α-D-glucuronic acid methyl ester; In benzene; for 3h;

With silver (II) carbonate; In benzene; at 20 ℃;

With methanol; sodium methylate; at 20 ℃;

Reference yield:

1-bromo-2,3,4-tri-O-acetyl-α-D-glucuronic acid methyl ester (21085-72-3) → 1-O-ethyl-β-D-glucuronic acid (150659-53-3,17685-04-0)

Guidance literature:

Multi-step reaction with 2 steps

1: silver(l) oxide / acetonitrile / 12 h / 20 °C / Darkness

2: sodium methylate; methanol / 1 h / 20 °C

With methanol; sodium methylate; silver(l) oxide; In acetonitrile;

upstream raw materials:

1-bromo-2,3,4-tri-O-acetyl-α-D-glucuronic acid methyl ester

methyl (ethyl 2,3,4-tri-O-acetyl-β-D-glucopyranosid)uronate

ethanol

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