1-Methyl-4-oxocyclohexane-1-carbonitrile

Base Information

• Chemical Name: 1-Methyl-4-oxocyclohexane-1-carbonitrile
• CAS No.: 121955-82-6
• Molecular Formula: C8H11NO
• Molecular Weight: 137.181
• European Community (EC) Number: 857-413-1
• Mol file: 121955-82-6.mol

Synonyms:121955-82-6;1-methyl-4-oxocyclohexane-1-carbonitrile;1-Methyl-4-oxocyclohexanecarbonitrile;1-Methyl-4-oxo-cyclohexanecarbonitrile;Cyclohexanecarbonitrile, 1-methyl-4-oxo-;MFCD17013932;4-methyl-4-cyanocyclohexanone;SCHEMBL2106510;DDSBNJVJUCCGNO-UHFFFAOYSA-N;AMY34630;WEA95582;AKOS022633647;AB91898;AS-51150;SY100384;CS-0028401;EN300-224928;P11998

Chemical Property of 1-Methyl-4-oxocyclohexane-1-carbonitrile

Chemical Property:

• PSA: 40.86000
• LogP: 1.65938
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 137.084063974
• Heavy Atom Count: 10
• Complexity: 189

Purity/Quality:

97% ^*data from raw suppliers

1-Methyl-4-oxo-cyclohexanecarbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCC(=O)CC1)C#N

Technology Process of 1-Methyl-4-oxocyclohexane-1-carbonitrile

There total 6 articles about 1-Methyl-4-oxocyclohexane-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: 100.0%

8-methyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile (914780-97-5) → 1-methyl-4-oxocyclohexane-1-carbonitrile (121955-82-6)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; water; at 0 - 50 ℃; for 5h;

Reference yield: 56.0%

1,4-dioxaspiro<4.5>decane-8-carbonitrile (69947-09-7) + methyl iodide (74-88-4) → 1-methyl-4-oxocyclohexane-1-carbonitrile (121955-82-6)

Guidance literature:

1,4-dioxaspiro<4.5>decane-8-carbonitrile; With hydrogenchloride; lithium hexamethyldisilazane; In tetrahydrofuran; at 0 ℃; for 1h;

methyl iodide; In tetrahydrofuran; at 0 - 20 ℃; for 16h;

Reference yield: 30.0%

sodium cyanide (143-33-9,25596-52-5) + 1-methylcyclohexan-4-one (589-92-4) → 1-methyl-4-oxocyclohexane-1-carbonitrile (121955-82-6) + 1-hydroxy-4-methyl-cyclohexanecarbonitrile (933-45-9)

Guidance literature:

With sodium persulfate; In water; at 80 - 90 ℃; for 5h;

DOI:10.1007/BF00953616

upstream raw materials:

sodium cyanide

1-methylcyclohexan-4-one

p-methylcyclohexanol

8-methyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile