1-(Phenylsulfonyl)pentane-2,4-dione

Base Information

• Chemical Name: 1-(Phenylsulfonyl)pentane-2,4-dione
• CAS No.: 6338-86-9
• Molecular Formula: C11H12O4S
• Molecular Weight: 240.28
• NSC Number: 40936
• DSSTox Substance ID: DTXSID20285195
• Wikidata: Q82020481
• Mol file: 6338-86-9.mol

Synonyms:1-(phenylsulfonyl)pentane-2,4-dione;6338-86-9;NSC40936;DTXSID20285195;NSC-40936

Chemical Property of 1-(Phenylsulfonyl)pentane-2,4-dione

Chemical Property:

• Vapor Pressure: 1.07E-07mmHg at 25°C
• Boiling Point: 432.8°Cat760mmHg
• Flash Point: 274.9°C
• Density: 1.254g/cm³
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 240.04563003
• Heavy Atom Count: 16
• Complexity: 358

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC(=O)CS(=O)(=O)C1=CC=CC=C1

Technology Process of 1-(Phenylsulfonyl)pentane-2,4-dione

There total 3 articles about 1-(Phenylsulfonyl)pentane-2,4-dione 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: 74.0%

methylphenylsulfonate (3112-85-4) + ethyl acetoacetate (141-97-9) → 1-(phenylsulfonyl)pentane-2,4-dione (6338-86-9)

Guidance literature:

methylphenylsulfonate; With n-butyllithium; In tetrahydrofuran; hexane; at -10 - 0 ℃; for 1h; Inert atmosphere; Schlenk technique;

ethyl acetoacetate; In tetrahydrofuran; at 20 ℃; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.orglett.9b01829

Reference yield:

sodium benzenesulfonate (873-55-2) → 1-(phenylsulfonyl)pentane-2,4-dione (6338-86-9)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol

2: (i) BF₃, aq. AcOH, (ii) NaOAc

In ethanol;

DOI:10.1021/jo01051a032

Reference yield:

acetic anhydride (108-24-7) + 1-phenylsulfonyl-2-propanone (5000-44-2) → 1-(phenylsulfonyl)pentane-2,4-dione (6338-86-9)

Guidance literature:

Multistep reaction; (i) BF₃, aq. AcOH, (ii) NaOAc;

DOI:10.1021/jo01051a032

upstream raw materials:

acetic anhydride

1-phenylsulfonyl-2-propanone

sodium benzenesulfonate

methylphenylsulfonate