3-(1-Methylcyclohexyl)-3-oxopropanenitrile

Base Information

• Chemical Name: 3-(1-Methylcyclohexyl)-3-oxopropanenitrile
• CAS No.: 95882-32-9
• Molecular Formula: C10H15NO
• Molecular Weight: 165.235
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID70447988
• Wikidata: Q82266896
• Mol file: 95882-32-9.mol

Synonyms:95882-32-9;3-(1-METHYLCYCLOHEXYL)-3-OXOPROPANENITRILE;3-(1-METHYL-CYCLOHEXYL)-3-OXO-PROPIONITRILE;1-Methyl-b-oxo-cyclohexanepropanenitrile;SCHEMBL371371;DTXSID70447988;OZHRTFVZNKBMRU-UHFFFAOYSA-N;VDA88232;MFCD04114331;AKOS006293911;AB18088;CS-0340987;3-(1'-methylcyclohexyl)-3-oxo-propionitrile;3-(1'-methylcyclohexyl)-3-oxo-propiononitrile

Chemical Property of 3-(1-Methylcyclohexyl)-3-oxopropanenitrile

Chemical Property:

• PSA: 40.86000
• LogP: 2.43958
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 165.115364102
• Heavy Atom Count: 12
• Complexity: 217

Purity/Quality:

98%min ^*data from raw suppliers

1-Methyl-b-oxo-cyclohexanepropanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCCCC1)C(=O)CC#N

Technology Process of 3-(1-Methylcyclohexyl)-3-oxopropanenitrile

There total 2 articles about 3-(1-Methylcyclohexyl)-3-oxopropanenitrile 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:

methyl 1-methylcyclohexanecarboxylate (825-04-7) + acetonitrile (75-05-8,26809-02-9) → 3-(1-methylcyclohexyl)-3-oxopropanenitrile (95882-32-9)

Guidance literature:

With potassium 2-methylbutan-2-olate; In tetrahydrofuran; toluene; at 20 ℃; for 17h;

Reference yield:

cyanoacetic acid (372-09-8) + 1-methyl-1-cyclohexancarboxylic acid chloride (2890-61-1) → 3-(1-methylcyclohexyl)-3-oxopropanenitrile (95882-32-9)

Guidance literature:

cyanoacetic acid; With [2,2]bipyridinyl; n-butyllithium; In tetrahydrofuran; at -70 - 0 ℃;

1-methyl-1-cyclohexancarboxylic acid chloride; In tetrahydrofuran; dichloromethane; at -70 - 20 ℃; Further stages.;

DOI:10.1021/jm020057r

Reference yield: 40.0%

5-(1,1-dimethylethyl)-2,3-dihydro-3,3-methyl-1H-inden-1-one (38393-93-0) + 3-(1-methylcyclohexyl)-3-oxopropanenitrile (95882-32-9) → 2-(3,3-Dimethyl-5-tert-butyl-1-indanylidene)-3-(1'methylcyclohexyl)-3-oxo-propiononitrile (425371-10-4)

Guidance literature:

upstream raw materials:

cyanoacetic acid

1-methyl-1-cyclohexancarboxylic acid chloride

methyl 1-methylcyclohexanecarboxylate

acetonitrile

Downstream raw materials:

2-(3,3-Dimethyl-5-tert-butyl-1-indanylidene)-3-(1'methylcyclohexyl)-3-oxo-propiononitrile

3-(1-methylcyclohexyl)-1-(p-tolyl)-1H-pyrazol-5-amine

Refernces

• 1、 -. "P38 MAP KINASE INHIBITORS". Page/Page column 55-56. . Retrieved 2011/10/31.