2-Cyano-3-propylhexanoic acid ethyl ester

Base Information

• Chemical Name: 2-Cyano-3-propylhexanoic acid ethyl ester
• CAS No.: 28456-65-7
• Molecular Formula: C₁₂H₂₁NO₂
• Molecular Weight: 211.304
• DSSTox Substance ID: DTXSID901031124
• Nikkaji Number: J190.789A
• Mol file: 28456-65-7.mol

Synonyms:28456-65-7;DTXSID901031124;ETHYL 2-CYANO-3-PROPYLHEXANOATE;2-Cyano-3-propylhexanoic acid ethyl ester

Chemical Property of 2-Cyano-3-propylhexanoic acid ethyl ester

Chemical Property:

• Vapor Pressure: 0.029mmHg at 25°C
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 211.157228913
• Heavy Atom Count: 15
• Complexity: 223

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCC(CCC)C(C#N)C(=O)OCC

Technology Process of 2-Cyano-3-propylhexanoic acid ethyl ester

There total 1 articles about 2-Cyano-3-propylhexanoic acid ethyl 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:

4-heptanone (123-19-3) + ethyl 2-cyanoacetate (105-56-6) → 2-cyano-3-propyl-hexanoic acid ethyl ester (28456-65-7)

Guidance literature:

With palladium on activated charcoal; ethanol; Hydrogenation;

upstream raw materials:

4-heptanone

ethyl 2-cyanoacetate