3-Cyclohexene-1,1-dicarboxylic acid, 3-ethenyl-, diethyl ester

Base Information

• Chemical Name: 3-Cyclohexene-1,1-dicarboxylic acid, 3-ethenyl-, diethyl ester
• CAS No.: 173949-55-8
• Molecular Formula: C14H20O4
• Molecular Weight: 252.31
• DSSTox Substance ID: DTXSID60472461
• Nikkaji Number: J1.018.019H
• Wikidata: Q82301421

Synonyms:173949-55-8;3-Cyclohexene-1,1-dicarboxylic acid, 3-ethenyl-, diethyl ester;DTXSID60472461;diethyl 3-vinylcyclohex-3-ene-1,1-dicarboxylate

Chemical Property of 3-Cyclohexene-1,1-dicarboxylic acid, 3-ethenyl-, diethyl ester

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 252.13615911
• Heavy Atom Count: 18
• Complexity: 350

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1(CCC=C(C1)C=C)C(=O)OCC

Technology Process of 3-Cyclohexene-1,1-dicarboxylic acid, 3-ethenyl-, diethyl ester

There total 2 articles about 3-Cyclohexene-1,1-dicarboxylic acid, 3-ethenyl-, diethyl ester 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: 99.0%

diethyl (but-3-en-1-yl)(propargyl)malonate → diethyl 3-vinylcyclohex-3-ene-1,1-dicarboxylate (173949-55-8)

Guidance literature:

With Grubbs catalyst first generation; In dichloromethane; for 5h; Ambient temperature;

DOI:10.1021/jo980896e

Reference yield:

diethyl malonate (105-53-3) → diethyl 3-vinylcyclohex-3-ene-1,1-dicarboxylate (173949-55-8)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium carbonate / dimethyl sulfoxide / 5 h / 55 °C

2: potassium carbonate / dimethyl sulfoxide / 6 h / 50 °C

3: Grubbs catalyst first generation; ethene / dichloromethane / 90 h / 20 °C

With Grubbs catalyst first generation; ethene; potassium carbonate; In dichloromethane; dimethyl sulfoxide;

DOI:10.1007/s11172-020-2739-1

Reference yield: 93.0%

diethyl 3-vinylcyclohex-3-ene-1,1-dicarboxylate (173949-55-8) → diethyl (E)-3-ethylidenecyclohexane-1,1-dicarboxylate

Guidance literature:

With tricarbonyl(naphthalene)chromium⁽⁰⁾; hydrogen; In tetrahydrofuran; at 45 - 50 ℃; for 3h; under 30402 Torr; Autoclave;

DOI:10.1007/s11172-020-2739-1

upstream raw materials:

diethyl malonate

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