2-Butyl-2-phenylhexanenitrile

Base Information

• Chemical Name: 2-Butyl-2-phenylhexanenitrile
• CAS No.: 3508-99-4
• Molecular Formula: C16H23N
• Molecular Weight: 229.365
• NSC Number: 39464
• DSSTox Substance ID: DTXSID30284871
• Nikkaji Number: J2.909.967G
• Wikidata: Q82020035
• Mol file: 3508-99-4.mol

Synonyms:2-butyl-2-phenylhexanenitrile;3508-99-4;2-butyl-2-phenyl-hexanenitrile;NSC39464;SCHEMBL51900;2-Phenyl-2-butylhexanenitrile;DTXSID30284871;NSC 39464;NSC-39464;alpha,alpha-dibutyl-benzeneacetonitrile

Chemical Property of 2-Butyl-2-phenylhexanenitrile

Chemical Property:

• Vapor Pressure: 0.000106mmHg at 25°C
• Boiling Point: 337.3°Cat760mmHg
• Flash Point: 156°C
• Density: 0.922g/cm³
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 229.183049738
• Heavy Atom Count: 17
• Complexity: 234

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Butyl-2-phenylhexanenitrile

There total 10 articles about 2-Butyl-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: 92.0%

1-bromo-butane (109-65-9) + phenylacetonitrile (140-29-4) → 2-butyl-2-phenyl-hexanenitrile (3508-99-4)

Guidance literature:

phenylacetonitrile; With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃; for 0.666667h;

1-bromo-butane; In tetrahydrofuran; at -78 - 20 ℃; for 10h;

DOI:10.1055/s-0030-1258301

Reference yield: 68.0%

1-bromo-butane (109-65-9) + phenylacetonitrile (140-29-4) → 1-Cyano-1-phenylpentan (3508-98-3) + 2-butyl-2-phenyl-hexanenitrile (3508-99-4)

Guidance literature:

With sodium hydroxide; polystyrene-bound benzyltrimethylammonium chloride; at 80 ℃; for 1.33333h;

DOI:10.1016/S0040-4039(01)82961-0

Reference yield:

benzyl bromide (100-39-0) + phenylacetonitrile (140-29-4) → 2-butyl-2-phenyl-hexanenitrile (3508-99-4)

Guidance literature:

In tetrahydrofuran; hydrogenchloride; toluene;

upstream raw materials:

1-bromo-butane

phenylacetonitrile

1-iodo-butane

1-Cyano-1-phenylpentan

Downstream raw materials:

3-Butyl-3-phenyl-2-heptanimin

2-butyl-2-phenylhexylamine

1-butyl-1-phenylpentane

C₁₆H₂₆

Refernces

• 1、 Tsao, Jing-Po,Tsai, Ting-Yueh,Chen, I-Chia,Liu, Hsing-Jang,Zhu, Jia-Liang,Tsao, Sheng-Wei. "Lithium naphthalenide-induced reductive alkylation and addition of aryl-and heteroaryl-substituted dialkylacetonitriles". scheme or table. p. 4242 - 4250. Retrieved 2011/02/25.
• 2、 Trivedi, Bharat K.,Holmes, Ann,Stoeber, Terri L.,Blankley, C. John,Roark, W. Howard,et al.. "Inhibitors of Acyl-CoA:Cholesterol Acyltransferase. 4. A Novel Series of Urea ACAT Inhibitors as Potential Hypocholesterolemic Agents". . p. 3300 - 3307. Retrieved 2007/10/02.