5-Methylhexanenitrile

Base Information

• Chemical Name: 5-Methylhexanenitrile
• CAS No.: 19424-34-1
• Molecular Formula: C₇H₁₃N
• Molecular Weight: 111.187
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID00173046
• Nikkaji Number: J121.706B
• Mol file: 19424-34-1.mol

Synonyms:5-METHYLHEXANENITRILE;19424-34-1;Hexanenitrile, 5-methyl-;Isohexylcyanid;4-Methylpentyl cyanide;SCHEMBL127102;DTXSID00173046;CHWIKAJVZUSSML-UHFFFAOYSA-N;AKOS010643846

Chemical Property of 5-Methylhexanenitrile

Chemical Property:

• Vapor Pressure: 1.36mmHg at 25°C
• Boiling Point: 172.1°Cat760mmHg
• Flash Point: 64.8°C
• PSA: 23.79000
• Density: 0.806g/cm³
• LogP: 2.33628
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 111.104799419
• Heavy Atom Count: 8
• Complexity: 85.8

Purity/Quality:

97% ^*data from raw suppliers

5-METHYLHEXANENITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC#N

Technology Process of 5-Methylhexanenitrile

There total 6 articles about 5-Methylhexanenitrile 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: 90.0%

4-Methyl-1-pentene (691-37-2,25068-26-2) + copper(I) cyanide (150464-47-4) → 5-methylhexanenitrile (19424-34-1)

Guidance literature:

With copper diacetate; bis(cyclohexanyl)borane; bis(acetylacetonato)copper(II); In tetrahydrofuran;

DOI:10.1039/c39890000266

Reference yield: 67.0%

5-methylhexanamide (3016-28-2) → 5-methylhexanenitrile (19424-34-1)

Guidance literature:

With trimethylsilylphosphate; for 0.0833333h; Heating;

DOI:10.1055/s-1982-29874

Reference yield:

2-cyano-5-methyl-hexanoic acid ethyl ester (26526-71-6) → 5-methylhexanenitrile (19424-34-1)

Guidance literature:

With water; sodium chloride; In dimethyl sulfoxide; for 2h; Heating;

DOI:10.1021/jm050597z

upstream raw materials:

5-methylhexanoic acid

N-Cyanoguanidine

triisobutylborane

acrylonitrile

Refernces

• 1、 Alaux, Sebastien,Kusk, Mie,Sagot, Emanuelle,Bolte, Jean,Jensen, Anders A.,Br?uner-Osborne, Hans,Gefflaut, Thierry,Bunch, Lennart. "Chemoenzymatic synthesis of a series of 4-substituted glutamate analogues and pharmacological characterization at human glutamate transporters subtypes 1-3". . p. 7980 - 7992. Retrieved 2007/10/03.