4-tert-Butyl-1-[(phenylsulfanyl)methyl]cyclohexan-1-ol

Base Information

• Chemical Name: 4-tert-Butyl-1-[(phenylsulfanyl)methyl]cyclohexan-1-ol
• CAS No.: 56819-78-4
• Molecular Formula: C17H26OS
• Molecular Weight: 278.4527
• NSC Number: 170779
• DSSTox Substance ID: DTXSID80305444
• Mol file: 56819-78-4.mol

Synonyms:56819-78-4;NSC170779;4-tert-Butyl-1-[(phenylsulfanyl)methyl]cyclohexan-1-ol;DTXSID80305444;NSC-170779

Chemical Property of 4-tert-Butyl-1-[(phenylsulfanyl)methyl]cyclohexan-1-ol

Chemical Property:

• Vapor Pressure: 7.88E-07mmHg at 25°C
• Boiling Point: 391.5°C at 760 mmHg
• Flash Point: 190.2°C
• Density: 1.05g/cm³
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 278.17043662
• Heavy Atom Count: 19
• Complexity: 268

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1CCC(CC1)(CSC2=CC=CC=C2)O

Technology Process of 4-tert-Butyl-1-[(phenylsulfanyl)methyl]cyclohexan-1-ol

There total 4 articles about 4-tert-Butyl-1-[(phenylsulfanyl)methyl]cyclohexan-1-ol 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-phenyl-thioether (100-68-5) → 1-phenylthiomethyl(4-t-butyl)cyclohexanol (56819-78-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.75 M butyllithium / tetrahydrofuran; cyclohexane / -60 deg C; rt, 20 h; 37 deg C, 0.75 h

2: tetrahydrofuran

With n-butyllithium; In tetrahydrofuran; cyclohexane;

DOI:10.1016/S0022-328X(00)99451-8

Reference yield:

methyl-phenyl-thioether (100-68-5) + 4-tercbutyl-cyclohexanone (98-53-3) → 1-phenylthiomethyl(4-t-butyl)cyclohexanol (56819-78-4)

Guidance literature:

With n-butyllithium; Multistep reaction; 1) THF, hexane, room temp., 23 h; 2) room temp., 15 h;

DOI:10.1021/jo00333a030

Reference yield:

(phenylthio)methyllithium (13307-75-0) + 4-tercbutyl-cyclohexanone (98-53-3) → 1-phenylthiomethyl(4-t-butyl)cyclohexanol (56819-78-4)

Guidance literature:

In tetrahydrofuran; Yield given;

DOI:10.1016/S0022-328X(00)99451-8

upstream raw materials:

methyl-phenyl-thioether

4-tercbutyl-cyclohexanone

(phenylthio)methyllithium

Downstream raw materials:

((4-tert-butylcyclohex-1-enyl)methyl)(phenyl)sulfane

Benzoic acid 4-tert-butyl-1-phenylsulfanylmethyl-cyclohexyl ester

1-<(ethoxycarbonyl)methyl>-4-tert-butylcyclohexene

(4-tert-Butyl-cyclohex-1-enyl)-acetic acid