2-Cyclohexyl-2-methylpropanenitrile

Base Information

• Chemical Name: 2-Cyclohexyl-2-methylpropanenitrile
• CAS No.: 41781-05-9
• Molecular Formula: C₁₀H₁₇N
• Molecular Weight: 151.252
• European Community (EC) Number: 636-991-7
• DSSTox Substance ID: DTXSID90399314
• Wikidata: Q82201785
• Mol file: 41781-05-9.mol

Synonyms:2-cyclohexyl-2-methylpropanenitrile;41781-05-9;SCHEMBL1235905;DTXSID90399314;2-cyclohexyl-2-methyl-propionitrile;AKOS022634740;2-CYCLOHEXYL-2-METHYLPROPIONITRILE;EN300-127007;F8880-0011;Z1255487190

Chemical Property of 2-Cyclohexyl-2-methylpropanenitrile

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 151.136099547
• Heavy Atom Count: 11
• Complexity: 167

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C#N)C1CCCCC1

Technology Process of 2-Cyclohexyl-2-methylpropanenitrile

There total 4 articles about 2-Cyclohexyl-2-methylpropanenitrile 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: 89.0%

→ 2-cyclohexyl-2-methylpropanenitrile (41781-05-9)

Guidance literature:

Reference yield: 46.0%

1-bromocyclohexane (108-85-0) + Isobutyronitrile (78-82-0) → 2-cyclohexyl-2-methylpropanenitrile (41781-05-9)

Guidance literature:

With sodium amide; In diethyl ether; at 20 ℃; for 24h;

DOI:10.1002/zaac.201700235

Reference yield: 10.0%

1-(α-cyanoisopropyl)-1-nitrocyclohexane (29770-63-6) → 2-cyclohexyl-2-methylpropanenitrile (41781-05-9)

Guidance literature:

With sodium tetrahydroborate; In acetonitrile; at 61 ℃; for 68h; Mechanism; Product distribution; other time and solvent; also in a presence of AIBN or O₂; various ratios of substrates;

DOI:10.1021/jo00077a042

upstream raw materials:

1-(α-cyanoisopropyl)-1-nitrocyclohexane

Isobutyronitrile

cyclohexa-1,3-diene

1-bromocyclohexane

Downstream raw materials:

2-cyclohexyl-2-methyl-propylamine