2-Ethyl-2-methylbutanenitrile

Base Information

• Chemical Name: 2-Ethyl-2-methylbutanenitrile
• CAS No.: 21864-76-6
• Molecular Formula: C7H13N
• Molecular Weight: 111.187
• Hs Code.: 2926909090
• European Community (EC) Number: 838-896-8
• DSSTox Substance ID: DTXSID50426751
• Mol file: 21864-76-6.mol

Synonyms:2-ethyl-2-methylbutanenitrile;21864-76-6;2-ETHYL-2-METHYLBUTYRONITRILE;2-ethyl-2-methyl-butanenitrile;Methyldiaethylessigsaurenitril;2-ethyl-2-methyl-butyronitrile;SCHEMBL7821165;DTXSID50426751;MFCD00055633;AKOS006230185;CS-0247530;EN300-367516;Z1201618418

Chemical Property of 2-Ethyl-2-methylbutanenitrile

Chemical Property:

• Vapor Pressure: 3.25mmHg at 25°C
• Refractive Index: 1.413
• Boiling Point: 154 °C at 760 mmHg
• Flash Point: 36 °C
• PSA: 23.79000
• Density: 0.808 g/cm³
• LogP: 2.33628
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 111.104799419
• Heavy Atom Count: 8
• Complexity: 103

Purity/Quality:

98%Min ^*data from raw suppliers

2-Ethyl-2-methylbutanenitrile ^*data from reagent suppliers

Safty Information:

• Statements: 23/24/25
• Safety Statements: 23-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)(CC)C#N

Technology Process of 2-Ethyl-2-methylbutanenitrile

There total 3 articles about 2-Ethyl-2-methylbutanenitrile 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: 35.0%

ethyl bromide (74-96-4) + propiononitrile (107-12-0) → 2-ethyl-2-methylbutyronitrile (21864-76-6)

Guidance literature:

With ammonia; sodium; ferric nitrate; In diethyl ether; 1.) -78 deg C, 1 h, 2.) r.t., 1 d;

Reference yield:

1-Ethyl-1-methyl-propyl-isocyanid (13947-77-8) → 2-ethyl-2-methylbutyronitrile (21864-76-6)

Guidance literature:

With boron trifluoride diethyl etherate; In dichloromethane;

DOI:10.1021/jo01264a062

Reference yield:

2-ethyl-butyraldehyde dimethylhydrazone (59346-52-0) + dimethyl sulfate (77-78-1) → 2-ethyl-2-methylbutyronitrile (21864-76-6)

Guidance literature:

Multistep reaction; (i) Li, Et₂NH, HMPT, benzene, (ii) /BRN= 635994/, THF;

DOI:10.1055/s-1976-23996

upstream raw materials:

2-ethyl-butyraldehyde dimethylhydrazone

dimethyl sulfate

1-Ethyl-1-methyl-propyl-isocyanid

ethyl bromide

Downstream raw materials:

2-methyl-2-ethylbutanoic acid

3-ethyl-3-methyl-pentan-2-one

3-Ethyl-3-methyl-2-pentanimin

3-Ethyl-3-methyl-2-pentanonoxim-pikrat