2-Methyl-2-(trifluoromethyl)cyclohexan-1-one

Base Information

• Chemical Name: 2-Methyl-2-(trifluoromethyl)cyclohexan-1-one
• CAS No.: 163615-17-6
• Molecular Formula: C₈H₁₁F₃O
• Molecular Weight: 180.17
• DSSTox Substance ID: DTXSID10473721
• Nikkaji Number: J2.156.917H
• Mol file: 163615-17-6.mol

Synonyms:2-methyl-2-(trifluoromethyl)cyclohexan-1-one;163615-17-6;2-METHYL-2-TRIFLUOROMETHYLCYCLOHEXANONE;2-Methyl-2-(trifluoromethyl)cyclohexanone;SCHEMBL2535219;DTXSID10473721;XDXOUFPTPQNFFB-UHFFFAOYSA-N;AKOS006284003;FT-0691754

Chemical Property of 2-Methyl-2-(trifluoromethyl)cyclohexan-1-one

Chemical Property:

• PSA: 17.07000
• LogP: 2.69810
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 180.07619946
• Heavy Atom Count: 12
• Complexity: 197

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

2-METHYL-2-TRIFLUOROMETHYLCYCLOHEXANONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCCCC1=O)C(F)(F)F

Technology Process of 2-Methyl-2-(trifluoromethyl)cyclohexan-1-one

There total 4 articles about 2-Methyl-2-(trifluoromethyl)cyclohexan-1-one 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: 31.0%

iodotrifluoromethane (2314-97-8,263005-66-9) + 1-trimethylsilyloxy-2-methyl-1-cyclohexene (19980-35-9) → 2-Methyl-2-(trifluoromethyl)cyclohexanone (163615-17-6)

Guidance literature:

With Wilkinson's catalyst; diethylzinc; In tetrahydrofuran; hexane; at 0 ℃; for 6h;

DOI:10.1246/cl.2008.1080

Reference yield:

iodotrifluoromethane (2314-97-8,263005-66-9) + 6-methyl-1-trimethylsiloxycyclohex-1-ene (19980-33-7) → 2-methyl-6-trifluoromethyl-cyclohexanone + 2-Methyl-2-(trifluoromethyl)cyclohexanone (163615-17-6)

Guidance literature:

6-methyl-1-trimethylsiloxycyclohex-1-ene; With diethylzinc; In 1,2-dimethoxyethane; hexane; at 0 ℃;

iodotrifluoromethane; RhCl(PPh₃)3; In 1,2-dimethoxyethane; hexane; at -30 - 20 ℃; Further stages.;

DOI:10.1016/j.tetlet.2008.04.030

Reference yield:

iodotrifluoromethane (2314-97-8,263005-66-9) + 6-methyl-1-trimethylsiloxycyclohex-1-ene (19980-33-7) → 2-Methyl-2-(trifluoromethyl)cyclohexanone (163615-17-6) + trans-2-Methyl-6-(trifluoromethyl)cyclohexanone + cis-2-Methyl-6-(trifluoromethyl)cyclohexanone

Guidance literature:

6-methyl-1-trimethylsiloxycyclohex-1-ene; With diethylzinc; In 1,2-dimethoxyethane; hexane; at 0 ℃; for 1h;

iodotrifluoromethane; With Wilkinson's catalyst; In 1,2-dimethoxyethane; hexane; at -30 - 20 ℃;

DOI:10.1021/jo9004348

upstream raw materials:

Umemoto's reagent

2-Methylcyclohexanone

iodotrifluoromethane

1-trimethylsilyloxy-2-methyl-1-cyclohexene