Ethyl-4-(4-cyanophenyl)-4-oxobutyrate

Base Information

• Chemical Name: Ethyl-4-(4-cyanophenyl)-4-oxobutyrate
• CAS No.: 25370-40-5
• Molecular Formula: C₁₃H₁₃NO₃
• Molecular Weight: 231.251
• DSSTox Substance ID: DTXSID20598232
• Wikidata: Q82493964
• Mol file: 25370-40-5.mol

Synonyms:ETHYL-4-(4-CYANOPHENYL)-4-OXOBUTYRATE;25370-40-5;ethyl 4-(4-cyanophenyl)-4-oxobutanoate;MFCD01320301;DTXSID20598232;AKOS005216377

Chemical Property of Ethyl-4-(4-cyanophenyl)-4-oxobutyrate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 396.4±27.0 °C(Predicted)
• Density: 1.16±0.1 g/cm3(Predicted)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 231.08954328
• Heavy Atom Count: 17
• Complexity: 321

Purity/Quality:

99% ^*data from raw suppliers

Ethyl-4-(4-cyanophenyl)-4-oxobutyrate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)CCC(=O)C1=CC=C(C=C1)C#N

Technology Process of Ethyl-4-(4-cyanophenyl)-4-oxobutyrate

There total 2 articles about Ethyl-4-(4-cyanophenyl)-4-oxobutyrate 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: 55.0%

4-ethenylbenzonitrile (3435-51-6) + ethyl glyoxylate hydrazone → ethyl 4-(4-cyanophenyl)-4-oxobutanoate (25370-40-5)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; tert.-butylhydroperoxide; copper acetylacetonate; In isopropyl alcohol; at 80 ℃; for 8h;

Reference yield: 55.0%

diazoacetic acid ethyl ester (623-73-4) + 4-ethenylbenzonitrile (3435-51-6) → ethyl 4-(4-cyanophenyl)-4-oxobutanoate (25370-40-5)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; tert.-butylhydroperoxide; copper acetylacetonate; In water; isopropyl alcohol; at 70 ℃; for 8h;

DOI:10.1039/c5cc05183e

upstream raw materials:

diazoacetic acid ethyl ester

4-ethenylbenzonitrile

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