2,6,6-Trimethyl-1-cyclohexene-1-carbonitrile

Base Information

• Chemical Name: 2,6,6-Trimethyl-1-cyclohexene-1-carbonitrile
• CAS No.: 57524-14-8
• Molecular Formula: C10H15N
• Molecular Weight: 149.236
• DSSTox Substance ID: DTXSID50472051
• Wikidata: Q82300811
• Mol file: 57524-14-8.mol

Synonyms:57524-14-8;2,6,6-Trimethylcyclohex-2-ene-1-ylcarbonitrile;2,6,6-trimethyl-1-cyclohexene-1-carbonitrile;2,6,6-trimethylcyclohexene-1-carbonitrile;SCHEMBL13950640;DTXSID50472051;AKOS022634452;2,6,6-trimethyl-cyclohexene-1-carbonitrile;FT-0675616;2,6,6-TRIMETHYLCYCLOHEX-1-ENE-1-CARBONITRILE

Chemical Property of 2,6,6-Trimethyl-1-cyclohexene-1-carbonitrile

Chemical Property:

• Vapor Pressure: 6.9Pa at 20℃
• Boiling Point: 229℃
• PSA: 23.79000
• LogP: 3.03658
• Solubility.: Acetone, Chloroform, Dichloromethane,
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 149.120449483
• Heavy Atom Count: 11
• Complexity: 237

Purity/Quality:

98%Min ^*data from raw suppliers

2,6,6-Trimethylcyclohex-2-ene-1-ylcarbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(CCC1)(C)C)C#N
• Uses: 2,6,6-Trimethylcyclohex-2-ene-1-ylcarbonitrile (cas# 57524-14-8) is a compound useful in organic synthesis.

Technology Process of 2,6,6-Trimethyl-1-cyclohexene-1-carbonitrile

There total 20 articles about 2,6,6-Trimethyl-1-cyclohexene-1-carbonitrile 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: 86.0%

geranonitrile (5146-66-7,80748-12-5) → 2,2,6-trimethyl-1-cyclohexenylcarbonitrile (57524-14-8) + 2,6,6-trimethyl-2-cyclohexenecarbonitrile (57524-13-7)

Guidance literature:

With sulfuric acid; In nitromethane; at 0 ℃; for 0.5h; Title compound not separated from byproducts.;

DOI:10.1002/(SICI)1099-0690(200003)2000:5<829::AID-EJOC829>3.0.CO;2-Z

Reference yield: 80.0%

(1R*,6R*) 1-Hydroxy-2,2,6-trimethylcyclohexane-1-carbonitrile (103324-66-9,123434-15-1,145106-84-9,145106-85-0) → 2,2,6-trimethyl-1-cyclohexenylcarbonitrile (57524-14-8)

Guidance literature:

With thionyl chloride; at 80 ℃; for 3h;

Reference yield:

2,6,6-trimethylcyclohex-1-enecarbaldehyde (432-25-7) → 2,2,6-trimethyl-1-cyclohexenylcarbonitrile (57524-14-8)

Guidance literature:

With ammonia; oxygen; In tert-Amyl alcohol; at 40 ℃; for 24h; under 750.075 Torr; Green chemistry;

DOI:10.1039/c7gc02627g

upstream raw materials:

oxime 2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde

geranonitrile

1-hydroxy-2,2,6-trimethyl-cyclohexanecarbonitrile

(1R^*,6R^*) 1-Hydroxy-2,2,6-trimethylcyclohexane-1-carbonitrile

Downstream raw materials:

2,6,6-trimethylcyclohex-1-enecarbaldehyde

2,6,6-Trimethyl-3-bromocyclohex-1-ene-1-carbonitrile

(E)-1-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-2-en-1-ol

3-hydroxy-2,6,6-trimethylcyclohex-1-enecarbonitrile

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