2,2-Dimethyl-4-phenylpentanenitrile

Base Information

• Chemical Name: 2,2-Dimethyl-4-phenylpentanenitrile
• CAS No.: 75490-39-0
• Molecular Formula: C₁₃H₁₇N
• Molecular Weight: 187.285
• European Community (EC) Number: 422-580-8,801-874-3
• DSSTox Substance ID: DTXSID2052499
• Mol file: 75490-39-0.mol

Synonyms:75490-39-0;2,2,4-trimethyl-4-phenyl-butane-nitrile;EC 422-580-8;Benzenebutanenitrile,alpha,alpha,gamma-trimethyl-;Benzenebutanenitrile, alpha,alpha,gamma-trimethyl-;Benzenebutanenitrile, .alpha.,.alpha.,.gamma.-trimethyl-;2,2-dimethyl-4-phenylpentanenitrile;SCHEMBL235642;DTXSID2052499;4-Phenyl-2,2,4-trimethylbutannitrile

Chemical Property of 2,2-Dimethyl-4-phenylpentanenitrile

Chemical Property:

• Vapor Pressure: 0.00162mmHg at 25°C
• Boiling Point: 294.5°C at 760 mmHg
• Flash Point: 134.7°C
• PSA: 23.79000
• Density: 0.941g/cm³
• LogP: 3.72998
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 187.136099547
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Hazard Codes: Xn,N
• Statements: 22-51/53
• Safety Statements: 61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(C)(C)C#N)C1=CC=CC=C1

Technology Process of 2,2-Dimethyl-4-phenylpentanenitrile

There total 6 articles about 2,2-Dimethyl-4-phenylpentanenitrile 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: 88.0%

→ 2,2-dimethyl-4-phenyl-valeronitrile (75490-39-0)

Guidance literature:

Reference yield:

2-lithio-2-methylpropionitrile (50654-53-0) + isopropenylbenzene (98-83-9,6144-04-3,25014-31-7,42612-14-6) → 2,2-dimethyl-4-phenyl-valeronitrile (75490-39-0)

Guidance literature:

Yield given. Multistep reaction;

DOI:10.1021/ja00541a048

Reference yield:

2,2-dimethylpent-4-enenitrile (2978-30-5) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 2,2-dimethyl-4-phenyl-valeronitrile (75490-39-0)

Guidance literature:

With aluminium trichloride;

upstream raw materials:

2,2'-azobis(isobutyronitrile)

isopropenylbenzene

2,2-dimethylpent-4-enenitrile

benzene

Downstream raw materials:

α,α-Dimethyl-γ-phenyl-valeriansaeure

α.α-Dimethyl-γ-(p-mercaptophenyl)-valeriansaeure

α,α-Dimethyl-γ-(p-nitrophenyl)-valeriansaeure

α,α-Dimethyl-γ-(p-aminophenyl)-valeriansaeure

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