2,2-Dimethylheptanenitrile

Base Information

• Chemical Name: 2,2-Dimethylheptanenitrile
• CAS No.: 20923-70-0
• Molecular Formula: C9H17N
• Molecular Weight: 139.241
• DSSTox Substance ID: DTXSID70511673
• Wikidata: Q82370579
• Mol file: 20923-70-0.mol

Synonyms:2,2-DIMETHYLHEPTANENITRILE;20923-70-0;SCHEMBL10916892;DTXSID70511673;AKOS014714281

Chemical Property of 2,2-Dimethylheptanenitrile

Chemical Property:

• PSA: 23.79000
• LogP: 3.11648
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 139.136099547
• Heavy Atom Count: 10
• Complexity: 127

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCC(C)(C)C#N

Technology Process of 2,2-Dimethylheptanenitrile

There total 2 articles about 2,2-Dimethylheptanenitrile 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: 92.0%

2-isocyano-2-methylheptane (88523-50-6) → 2-methylheptane (592-27-8) + 2-methyl-2-heptene (627-97-4) + 2-methylhept-1-ene (15870-10-7) + 2-Methyl-2-heptacarbonitrile (20923-70-0)

Guidance literature:

at 520 - 550 ℃; under 0.01 Torr; Yields of byproduct given;

Reference yield: 7.0%

2-isocyano-2-methylheptane (88523-50-6) → 2-methyloctane (3221-61-2) + 2-Methyl-2-heptacarbonitrile (20923-70-0)

Guidance literature:

In various solvent(s); at 240 ℃;

DOI:10.1016/S0040-4039(00)86223-1

Reference yield: 88.0%

silver tetrafluoroborate (14104-20-2) + cyclopentadienyl iron carbonyl triphenylphosphine iodide + dichloromethane (75-09-2) + 2-Methyl-2-heptacarbonitrile (20923-70-0) → C33H37FeNOP(1+)*BF4(1-)*0.25CH2Cl2

Guidance literature:

at 20 ℃; for 0.333333h;

DOI:10.1002/zaac.201700235

upstream raw materials:

2-isocyano-2-methylheptane

Refernces

• 1、 Meier, Michael,Ruechardt, Christoph. "The Synthetic Potential of the Isocyanide-Cyanide Rearrangement". . p. 1 - 4. Retrieved 2007/10/02.