3,7-Dimethyloctanenitrile

Base Information

• Chemical Name: 3,7-Dimethyloctanenitrile
• CAS No.: 40188-41-8
• Molecular Formula: C10H19N
• Molecular Weight: 153.268
• Hs Code.: 2926909090
• European Community (EC) Number: 403-620-3,609-792-8
• DSSTox Substance ID: DTXSID7052076
• Nikkaji Number: J422.415I
• Mol file: 40188-41-8.mol

Synonyms:3,7-Dimethyloctanenitrile;40188-41-8;Octanenitrile, 3,7-dimethyl-;EC 403-620-3;SCHEMBL237750;DTXSID7052076

Chemical Property of 3,7-Dimethyloctanenitrile

Chemical Property:

• Vapor Pressure: 0.098mmHg at 25°C
• Refractive Index: 1.427
• Boiling Point: 223.1 °C at 760 mmHg
• Flash Point: 77.5 °C
• PSA: 23.79000
• Density: 0.816 g/cm³
• LogP: 3.36248
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 153.151749610
• Heavy Atom Count: 11
• Complexity: 129

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi,N
• Hazard Codes: Xi,N
• Statements: 38-43-51/53
• Safety Statements: 36/37-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC(C)CC#N

Technology Process of 3,7-Dimethyloctanenitrile

There total 3 articles about 3,7-Dimethyloctanenitrile 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:

geranonitrile (5146-66-7,80748-12-5) → 3,7-dimethyloctanenitrile (40188-41-8) + citronellylnitrile (51566-62-2)

Guidance literature:

With sodium tetrahydroborate; ruthenium(III) trichloride hydrate; In 1-methyl-pyrrolidin-2-one; water; at 0 ℃; for 1h; chemoselective reaction;

DOI:10.1016/j.tetlet.2013.01.083

Reference yield:

(E)-3,7-dimethylocta-2,6-dienenitrile (5585-39-7,80748-12-5) → 3,7-dimethyloctanenitrile (40188-41-8) + citronellylnitrile (51566-62-2) + tris-(3,7-dimethyl-octyl)-amine (5258-61-7)

Guidance literature:

With hydrogen; 5%-palladium/activated carbon; In water; at 50 - 81 ℃; for 4.83333 - 6h; under 3750.38 - 37503.8 Torr; Product distribution / selectivity;

Reference yield:

(E)-3,7-dimethylocta-2,6-dienenitrile (5585-39-7,80748-12-5) → 3,7-dimethyloctanenitrile (40188-41-8) + citronellylnitrile (51566-62-2)

Guidance literature:

With hydrogen; nickel; at 40 - 50 ℃; for 12h; under 7500.75 - 22502.3 Torr; Product distribution / selectivity;

upstream raw materials:

(E)-3,7-dimethylocta-2,6-dienenitrile

geranonitrile