3-Methyl-2-phenylhexanenitrile

Base Information

• Chemical Name: 3-Methyl-2-phenylhexanenitrile
• CAS No.: 26887-10-5
• Molecular Formula: C13H17 N
• Molecular Weight: 187.2808
• Hs Code.: 2926909090
• NSC Number: 165826
• DSSTox Substance ID: DTXSID00304454
• Nikkaji Number: J307.801I
• Mol file: 26887-10-5.mol

Synonyms:3-methyl-2-phenylhexanenitrile;26887-10-5;NSC165826;SCHEMBL15278730;DTXSID00304454;AKOS024323172;NSC-165826

Chemical Property of 3-Methyl-2-phenylhexanenitrile

Chemical Property:

• Vapor Pressure: 0.00304mmHg at 25°C
• Boiling Point: 284.1°Cat760mmHg
• Flash Point: 126.3°C
• PSA: 23.79000
• Density: 0.939g/cm³
• LogP: 3.72998
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 187.136099547
• Heavy Atom Count: 14
• Complexity: 195

Purity/Quality:

99% ^*data from raw suppliers

3-METHYL-2-PHENYLHEXANENITRILE AldrichCPR ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C)C(C#N)C1=CC=CC=C1

Technology Process of 3-Methyl-2-phenylhexanenitrile

There total 2 articles about 3-Methyl-2-phenylhexanenitrile 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: 41.0%

2-iodopentane (637-97-8) + phenylacetonitrile (140-29-4) → (1-Methylbutyl)phenylacetonitril (26887-10-5)

Guidance literature:

With sodium amide; In toluene; benzene; at 80 ℃; for 1h;

DOI:10.1021/jm00158a007

Reference yield:

→ (1-Methylbutyl)phenylacetonitril (26887-10-5)

Guidance literature:

Kondensationsprodukt (Benzylcyanid, Methyl-butylketon) II, H2SO4, Zn-Hg;

Reference yield: 46.0%

(1-Methylbutyl)phenylacetonitril (26887-10-5) + acrylonitrile (107-13-1,25014-41-9) → 2-(1-Methyl-butyl)-2-phenyl-pentanedinitrile

Guidance literature:

With N-benzyl-trimethylammonium hydroxide; In 1,4-dioxane; methanol; for 15h; Heating;

DOI:10.1021/jm00158a007

upstream raw materials:

2-iodopentane

phenylacetonitrile

Downstream raw materials:

3-(4-Amino-phenyl)-3-(1-methyl-butyl)-piperidine-2,6-dione

Refernces