2-Methylheptanenitrile

Base Information

• Chemical Name: 2-Methylheptanenitrile
• CAS No.: 54321-41-4
• Molecular Formula: C8H15N
• Molecular Weight: 125.2114
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID50969390
• Nikkaji Number: J73.624D
• Mol file: 54321-41-4.mol

Synonyms:2-methylheptanenitrile;54321-41-4;Heptane, 2-cyano-;2-Methylheptanonitrile;BRN 1720734;1-HEPTANENITRILE, 2-METHYL-;3-02-00-00801 (Beilstein Handbook Reference);Heptanenitrile, 2-methyl-;SCHEMBL3014028;DTXSID50969390;AKOS006277666;LS-74346

Chemical Property of 2-Methylheptanenitrile

Chemical Property:

• Vapor Pressure: 0.475mmHg at 25°C
• Boiling Point: 193°Cat760mmHg
• Flash Point: 82.3°C
• PSA: 23.79000
• Density: 0.811g/cm³
• LogP: 2.72638
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 125.120449483
• Heavy Atom Count: 9
• Complexity: 98.4

Purity/Quality:

98% ^*data from raw suppliers

2-METHYLHEPTANENITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCC(C)C#N

Technology Process of 2-Methylheptanenitrile

There total 9 articles about 2-Methylheptanenitrile 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:

hepta-1,6-diyne (2396-63-6) + potassium cyanide (151-50-8) → 2-cyanoheptane (54321-41-4) + 2,6-dimethyl-heptanedinitrile (88691-89-8)

Guidance literature:

With sodium tetrahydroborate; potassium tetracyanonickelate(II); In ethylene glycol; at 45 ℃; for 6h; Yield given. Yields of byproduct given;

DOI:10.1246/bcsj.56.2863

Reference yield:

hepta-1,6-diyne (2396-63-6) + potassium cyanide (151-50-8) → 2-cyanoheptane (54321-41-4) + 2-methyleneheptanenitrile (27974-39-6) + 2,6-dimethyl-heptanedinitrile (88691-89-8)

Guidance literature:

With zinc; potassium tetracyanonickelate(II); In water; at 45 ℃; for 6h; Yield given. Yields of byproduct given;

DOI:10.1246/bcsj.56.2863

Reference yield:

(-)(R)-2-methyl-enanthic acid-chloride (13751-83-2,120837-14-1) → (-)(R)-2-methyl-enanthic acid nitrile (54321-41-4)

Guidance literature:

With ammonia; water; at -10 ℃; und Kochen des Amids mit SOCl₂;Ist teilweise racemisiert;

upstream raw materials:

(-)(R)-2-methyl-enanthic acid-chloride

2-cyano-2-methyl-heptanoic acid ethyl ester

(2R)-2-methylheptanoic acid

hepta-1,6-diyne

Downstream raw materials:

6-cyano-6-methylundecane

2-methyl-2-pentyl acetamide