3-Butylsulfanylcyclohexan-1-one

Base Information

• Chemical Name: 3-Butylsulfanylcyclohexan-1-one
• CAS No.: 505062-31-7
• Molecular Formula: C10H18OS
• Molecular Weight: 186.318
• DSSTox Substance ID: DTXSID00452984
• Nikkaji Number: J1.883.774I
• Mol file: 505062-31-7.mol

Synonyms:3-butylsulfanylcyclohexan-1-one;505062-31-7;3-(Butylthio)cyclohexanone;DTXSID00452984;AKOS014043044

Chemical Property of 3-Butylsulfanylcyclohexan-1-one

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 186.10783637
• Heavy Atom Count: 12
• Complexity: 145

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCSC1CCCC(=O)C1

Technology Process of 3-Butylsulfanylcyclohexan-1-one

There total 7 articles about 3-Butylsulfanylcyclohexan-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: 99.0%

cyclohexenone (930-68-7) + n-butanethiol (109-79-5) → 3-(butylthio)cyclohexan-1-one (505062-31-7)

Guidance literature:

With azaphosphatrane salt Merrifield resin; In acetonitrile; at 20 ℃; for 48h;

DOI:10.1016/j.tet.2005.09.117

Reference yield: 97.0%

n-butyllithium (109-72-8,29786-93-4) + cyclohexenone (930-68-7) → 3-(butylthio)cyclohexan-1-one (505062-31-7)

Guidance literature:

n-butyllithium; With sulfur; In tetrahydrofuran; hexane; at 0 ℃;

With water; In tetrahydrofuran; hexane; for 0.166667h;

cyclohexenone; In tetrahydrofuran; hexane; for 0.5h; Further stages.;

DOI:10.1016/j.jorganchem.2008.06.014

Reference yield: 90.0%

cyclohexenone (930-68-7) + butanethiol thiouronium hydrobromide (4269-98-1) → 3-(butylthio)cyclohexan-1-one (505062-31-7)

Guidance literature:

With sodium hydroxide; In water; at 20 ℃; for 0.166667h;

DOI:10.1055/s-2007-982530

upstream raw materials:

cyclohexenone

n-butanethiol

dibutyl disulfide

butanethiol thiouronium hydrobromide