2-Pentanone, 4-methyl-4-(phenylthio)-

Base Information

• Chemical Name: 2-Pentanone, 4-methyl-4-(phenylthio)-
• CAS No.: 50461-99-9
• Molecular Formula: C12H16OS
• Molecular Weight: 208.324
• DSSTox Substance ID: DTXSID60461234
• Nikkaji Number: J834.257A
• Wikidata: Q82285507
• Mol file: 50461-99-9.mol

Synonyms:2-Pentanone, 4-methyl-4-(phenylthio)-;50461-99-9;MEJHKEGJBCDWSR-UHFFFAOYSA-;DTXSID60461234;InChI=1/C12H16OS/c1-10(13)9-12(2,3)14-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

Chemical Property of 2-Pentanone, 4-methyl-4-(phenylthio)-

Chemical Property:

• Boiling Point: 136-138 °C(Press: 0.3 Torr)
• PSA: 42.37000
• Density: 1.04±0.1 g/cm3(Predicted)
• LogP: 3.53640
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 208.09218630
• Heavy Atom Count: 14
• Complexity: 193

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC(C)(C)SC1=CC=CC=C1

Technology Process of 2-Pentanone, 4-methyl-4-(phenylthio)-

There total 5 articles about 2-Pentanone, 4-methyl-4-(phenylthio)- 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%

4-methyl-pent-3-en-2-one (141-79-7) + thiophenol (108-98-5) → 4-methyl-4-phenylsulfanyl-pentan-2-one (50461-99-9)

Guidance literature:

With triethylamine;

DOI:10.1021/jo00027a004

Reference yield: 85.0%

4-methyl-pent-3-en-2-one (141-79-7) + diphenyldisulfane (882-33-7) → 4-methyl-4-phenylsulfanyl-pentan-2-one (50461-99-9)

Guidance literature:

With indium iodide; In tetrahydrofuran; for 2.5h; Heating;

DOI:10.1055/s-2004-825583

Reference yield:

4-mercapto-4-methylpentan-2-one (19872-52-7) → 4-methyl-4-phenylsulfanyl-pentan-2-one (50461-99-9)

Guidance literature:

With sodium acetate; anschliessendes Behandeln mit Benzoldiazoniumchlorid und wss. Salzsaeure und Behandeln einer Loesung des danach erhaltenen Reaktionsprodukts in Aether mit Kupfer(I)-chlorid;

upstream raw materials:

4-mercapto-4-methylpentan-2-one

4-methyl-pent-3-en-2-one

thiophenol

O-(1,1-dimethyl-3-oxobutyl) S-phenyl diethylphosphoramidothioite

Downstream raw materials:

2-Methyl-2-(2-methyl-2-phenylsulfanyl-propyl)-[1,3]dioxolane

4-phenylsulphinyl-4-methylpentan-2-one

4-Benzenesulfonyl-4-methyl-pentan-2-one

1-Cyclohexyl-2,2-dimethyl-3-(2-methyl-[1,3]dioxolan-2-yl)-propan-1-ol