1-Heptanenitrile, 2-methyl-2-pentyl-

Base Information

• Chemical Name: 1-Heptanenitrile, 2-methyl-2-pentyl-
• CAS No.: 49827-48-7
• Molecular Formula: C13H25N
• Molecular Weight: 195.3443
• NSC Number: 220101
• UNII: E58H6B97FK
• DSSTox Substance ID: DTXSID00198097
• Nikkaji Number: J73.625B
• Wikidata: Q83070872
• Mol file: 49827-48-7.mol

Synonyms:2-methyl-2-pentylheptanenitrile;49827-48-7;1-HEPTANENITRILE, 2-METHYL-2-PENTYL-;Heptanenitrile, 2-methyl-2-pentyl-;Undecane, 6-cyano-6-methyl-;2-Pentyl-2-methylheptanonitrile;Propionitrile, 2,2-dipentyl-;NSC 220101;BRN 2431564;E58H6B97FK;NSC-220101;NSC220101;Propionitrile,2-dipentyl-;UNII-E58H6B97FK;SCHEMBL366645;DTXSID00198097;LS-74347

Chemical Property of 1-Heptanenitrile, 2-methyl-2-pentyl-

Chemical Property:

• Vapor Pressure: 0.00577mmHg at 25°C
• Boiling Point: 273.3°Cat760mmHg
• Flash Point: 103.4°C
• PSA: 23.79000
• Density: 0.825g/cm³
• LogP: 4.67688
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 8
• Exact Mass: 195.198699802
• Heavy Atom Count: 14
• Complexity: 165

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C)(CCCCC)C#N

Technology Process of 1-Heptanenitrile, 2-methyl-2-pentyl-

There total 5 articles about 1-Heptanenitrile, 2-methyl-2-pentyl- 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: 60.0%

1-Bromopentane (110-53-2) + propiononitrile (107-12-0) → 6-cyano-6-methylundecane (49827-48-7)

Guidance literature:

With sodium amide; In toluene; for 2h; Heating;

DOI:10.1002/chem.200304801

Reference yield:

1-Bromopentane (110-53-2) + 2-cyanoheptane (54321-41-4) → 6-cyano-6-methylundecane (49827-48-7)

Guidance literature:

2-cyanoheptane; With lithium diisopropyl amide; In tetrahydrofuran; at 0 ℃; for 0.5h;

1-Bromopentane; In tetrahydrofuran; at 0 - 20 ℃; for 3.5h; Further stages.;

DOI:10.1080/00397910701572456

Reference yield:

1-Bromopentane (110-53-2) → 6-cyano-6-methylundecane (49827-48-7)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) LiNH₂, liq. NH₃, THF, (ii) /BRN= 1730981/

2: (i) Li, THF, naphthalene, (ii) /BRN= 969135/

upstream raw materials:

2-tert-butylsulfanyl-2-pentyl-heptanenitrile

methyl iodide

1-Bromopentane

propiononitrile