Ethyl 2-cyano-2-ethyl-3-methylpentanoate

Base Information

• Chemical Name: Ethyl 2-cyano-2-ethyl-3-methylpentanoate
• CAS No.: 71172-92-4
• Molecular Formula: C₁₁H₁₉NO₂
• Molecular Weight: 197.277
• NSC Number: 132623
• DSSTox Substance ID: DTXSID20299772
• Nikkaji Number: J903.262B
• Mol file: 71172-92-4.mol

Synonyms:Ethyl 2-cyano-2-ethyl-3-methylpentanoate;71172-92-4;NSC132623;DTXSID20299772;YARMEVONPLEIRI-UHFFFAOYSA-N;AKOS024332394;NSC-132623;ETHYL SEC.-BUTYLETHYLCYANOACETATE;Ethyl 2-cyano-2-ethyl-3-methylpentanoate #;Valeric acid, 2-cyano-2-ethyl-3-methyl-, ethyl ester

Chemical Property of Ethyl 2-cyano-2-ethyl-3-methylpentanoate

Chemical Property:

• Vapor Pressure: 0.0701mmHg at 25°C
• Boiling Point: 229.3°Cat760mmHg
• Flash Point: 98.6°C
• Density: 0.951g/cm³
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 197.141578849
• Heavy Atom Count: 14
• Complexity: 241

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Ethyl 2-cyano-2-ethyl-3-methylpentanoate

There total 2 articles about Ethyl 2-cyano-2-ethyl-3-methylpentanoate 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:

ethyl 2-cyanoacetate (105-56-6) → 2-ethyl-2-cyano-3-methyl-valeric acid ethyl ester (71172-92-4)

Guidance literature:

Multi-step reaction with 2 steps

1: DBU / benzene / 25 h / Ambient temperature

2: DBU / dimethylformamide / 17 h / Ambient temperature

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In N,N-dimethyl-formamide; benzene;

DOI:10.1016/S0040-4039(97)10063-6

Reference yield:

ethyl 2-cyano-3-methylvalerate (7309-45-7) + ethyl iodide (75-03-6) → 2-ethyl-2-cyano-3-methyl-valeric acid ethyl ester (71172-92-4)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In N,N-dimethyl-formamide; for 17h; Ambient temperature;

DOI:10.1016/S0040-4039(97)10063-6

upstream raw materials:

ethyl 2-cyano-3-methylvalerate

ethyl iodide

ethyl 2-cyanoacetate