Propanoic acid, 2-cyano-, 1,1-dimethylethyl ester

Base Information

• Chemical Name: Propanoic acid, 2-cyano-, 1,1-dimethylethyl ester
• CAS No.: 66476-82-2
• Molecular Formula: C₈H₁₃NO₂
• Molecular Weight: 155.197
• European Community (EC) Number: 873-110-7
• Nikkaji Number: J1.327.744C
• Mol file: 66476-82-2.mol

Synonyms:66476-82-2;tert-butyl 2-cyanopropanoate;TERT-BUTYL 2-CYANO-2-METHYLACETATE;Propanoic acid, 2-cyano-, 1,1-dimethylethyl ester;2-Cyanopropionic acid isobutyl ester;tert.-butyl 2-cyanopropionate;SCHEMBL7773527;BCZMTZSKYRBPRC-UHFFFAOYSA-N;MFCD12545840;AKOS026744981;cyano-methyl-acetic acid tert-butyl ester;TERT-BUTYL2-CYANO-2-METHYLACETATE;EN300-190845;G53655

Chemical Property of Propanoic acid, 2-cyano-, 1,1-dimethylethyl ester

Chemical Property:

• Vapor Pressure: 0.421mmHg at 25°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 155.094628657
• Heavy Atom Count: 11
• Complexity: 194

Purity/Quality:

98% ^*data from raw suppliers

tert-butyl2-cyano-2-methylacetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Propanoic acid, 2-cyano-, 1,1-dimethylethyl ester

There total 3 articles about Propanoic acid, 2-cyano-, 1,1-dimethylethyl 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: 91.0%

di-tert-butyl dicarbonate (24424-99-5) + propiononitrile (107-12-0) → tert-butyl 2-cyanopropionate (66476-82-2)

Guidance literature:

DOI:10.1016/S0040-4020(01)89377-7

Reference yield: 31.0%

cyanoacetic acid tert-butyl ester (1116-98-9) + methyl iodide (74-88-4) → tert-butyl 2-cyanopropionate (66476-82-2)

Guidance literature:

cyanoacetic acid tert-butyl ester; With potassium carbonate; In acetonitrile; at 20 ℃; for 0.25h;

methyl iodide; In acetonitrile; at 20 ℃; for 6h;

DOI:10.1002/ejic.201403224

Reference yield:

2-cyanopropanoyl chloride (4158-25-2) + N,N-dimethyl-aniline (121-69-7,77733-26-7) + tert-butyl alcohol (75-65-0) → tert-butyl 2-cyanopropionate (66476-82-2)

Guidance literature:

With diethyl ether;

DOI:10.1039/jr9550000423

upstream raw materials:

2-cyanopropanoyl chloride

N,N-dimethyl-aniline

tert-butyl alcohol

di-tert-butyl dicarbonate