2-Cyanobutan-2-yl acetate

Base Information

• Chemical Name: 2-Cyanobutan-2-yl acetate
• CAS No.: 5401-57-0
• Molecular Formula: C7H11NO2
• Molecular Weight: 141.1677
• NSC Number: 514
• DSSTox Substance ID: DTXSID80276246
• Nikkaji Number: J488.819G

Synonyms:2-cyanobutan-2-yl acetate;5401-57-0;NSC514;DTXSID80276246;NSC-514;2-HYDROXY-2-METHYLBUTYRONITRILE ACETATE

Chemical Property of 2-Cyanobutan-2-yl acetate

Chemical Property:

• Vapor Pressure: 0.249mmHg at 25°C
• Boiling Point: 205.5°Cat760mmHg
• Flash Point: 85.1°C
• Density: 1.001g/cm³
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 141.078978594
• Heavy Atom Count: 10
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Cyanobutan-2-yl acetate

There total 6 articles about 2-Cyanobutan-2-yl acetate 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:

2-hydroxy-2-methyl-butyronitrile (4111-08-4,73683-34-8) + acetic anhydride (108-24-7) → 1-cyano-1-methylpropyl acetate (127725-15-9,5401-57-0)

Guidance literature:

With sulfuric acid;

DOI:10.1021/ja01645a039

Reference yield:

2-Methyl-2-trimethylsilanyloxy-butyronitrile (25438-34-0) + acetic anhydride (108-24-7) → 1-cyano-1-methylpropyl acetate (127725-15-9,5401-57-0)

Guidance literature:

With iron(III) chloride;

DOI:10.1016/S0040-4039(00)88486-5

Reference yield:

2-hydroxy-2-methyl-butyronitrile (4111-08-4,73683-34-8) + acetyl chloride (75-36-5) → 1-cyano-1-methylpropyl acetate (127725-15-9,5401-57-0)

Guidance literature:

upstream raw materials:

Ketene

2-hydroxy-2-methyl-butyronitrile

acetic anhydride

acetyl chloride

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