1,4-Hexanedione, 1-[4-(methylthio)phenyl]-

Base Information

• Chemical Name: 1,4-Hexanedione, 1-[4-(methylthio)phenyl]-
• CAS No.: 189501-35-7
• Molecular Formula: C13H16O2S
• Molecular Weight: 236.335
• DSSTox Substance ID: DTXSID601268160
• Mol file: 189501-35-7.mol

Synonyms:SCHEMBL459999;DTXSID601268160;1,4-Hexanedione, 1-[4-(methylthio)phenyl]-;189501-35-7

Chemical Property of 1,4-Hexanedione, 1-[4-(methylthio)phenyl]-

Chemical Property:

• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 236.08710092
• Heavy Atom Count: 16
• Complexity: 242

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(=O)CCC(=O)C1=CC=C(C=C1)SC

Technology Process of 1,4-Hexanedione, 1-[4-(methylthio)phenyl]-

There total 1 articles about 1,4-Hexanedione, 1-[4-(methylthio)phenyl]- 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:

4-penten-3-one (1629-58-9) + 4-(Methylthio)benzaldehyde (3446-89-7) → 1-[4-(methylthio)phenyl]hexane-1,4-dione (189501-35-7)

Guidance literature:

With 3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium bromide; triethylamine; In ethanol; at 75 - 80 ℃; for 20h;

DOI:10.1021/jm970036a

Reference yield:

1-[4-(methylthio)phenyl]hexane-1,4-dione (189501-35-7) → 1-[4-(methylsulfonyl)phenyl]hexane-1,4-dione (189501-36-8)

Guidance literature:

With Oxone; In methanol; water; at 25 ℃; for 2h;

DOI:10.1021/jm970036a

Reference yield:

1-[4-(methylthio)phenyl]hexane-1,4-dione (189501-35-7) → 2-ethyl-1-(4-flurophenyl)-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole

Guidance literature:

Multi-step reaction with 2 steps

1: oxone / methanol; H₂O / 2 h / 25 °C

2: p-TsOH / toluene / 20 h / Ambient temperature

With Oxone; toluene-4-sulfonic acid; In methanol; water; toluene;

DOI:10.1021/jm970036a

upstream raw materials:

4-penten-3-one

4-(Methylthio)benzaldehyde

Downstream raw materials:

1-[4-(methylsulfonyl)phenyl]hexane-1,4-dione