Ethyl 2,3-dicyano-3-methylbutanoate

Base Information

• Chemical Name: Ethyl 2,3-dicyano-3-methylbutanoate
• CAS No.: 52119-01-4
• Molecular Formula: C9H12N2O2
• Molecular Weight: 180.206
• NSC Number: 71382
• DSSTox Substance ID: DTXSID50290833
• Mol file: 52119-01-4.mol

Synonyms:52119-01-4;ethyl 2,3-dicyano-3-methylbutanoate;NSC71382;2,3-dicyano-3-methyl-butyric acid ethyl ester;DTXSID50290833;NSC-71382;AKOS024334867;ETHYL 2,3-DICYANO-3-METHYLBUTYRATE

Chemical Property of Ethyl 2,3-dicyano-3-methylbutanoate

Chemical Property:

• Vapor Pressure: 8.68E-05mmHg at 25°C
• Boiling Point: 340.3°C at 760 mmHg
• Flash Point: 148.4°C
• Density: 1.074g/cm³
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 180.089877630
• Heavy Atom Count: 13
• Complexity: 289

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Total 1 MSDS from other Authors

Useful:

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

Technology Process of Ethyl 2,3-dicyano-3-methylbutanoate

There total 5 articles about Ethyl 2,3-dicyano-3-methylbutanoate 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: 90.0%

ethyl isopropylidenecyanoacetate (759-58-0) + potassium ferrocyanide → ethyl 2,3-dicyano-3-methylbutanoate (52119-01-4)

Guidance literature:

potassium ferrocyanide; With benzoyl chloride; at 160 ℃; for 3h; Green chemistry;

ethyl isopropylidenecyanoacetate; With potassium carbonate; In ethanol; at 20 ℃; for 4h; chemoselective reaction; Green chemistry;

DOI:10.1515/chempap-2015-0055

Reference yield: 67.0%

potassium cyanide (151-50-8) + ethyl 2-cyanoacetate (105-56-6) + acetone (67-64-1) → ethyl 2,3-dicyano-3-methylbutanoate (52119-01-4)

Guidance literature:

With water; In dimethyl sulfoxide; at 20 ℃; for 15h;

DOI:10.1021/jm00021a024

Reference yield:

ethyl 2-cyanoacetate (105-56-6) + acetone (67-64-1) → ethyl 2,3-dicyano-3-methylbutanoate (52119-01-4)

Guidance literature:

With pyridine; acetic acid; zuletzt unter Zusatz von Aethanol und KCN;

DOI:10.1021/ja01178a044

upstream raw materials:

hydrogen cyanide

ethyl isopropylidenecyanoacetate

2-hydroxy-2-methylpropanenitrile

ethyl 2-cyanoacetate

Downstream raw materials:

2,2-dimethylsuccinic acid

2-benzyl-2,3-dicyano-3-methyl-butyric acid ethyl ester

2,2-dimethyl-3-benzylsuccinic acid

3,6-Bis-aethoxycarbonyl-2.2-dimethyl-cyclohexanon-⁽¹⁾

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