5-Methylthiophen-2(3H)-one

Base Information

• Chemical Name: 5-Methylthiophen-2(3H)-one
• CAS No.: 930-64-3
• Molecular Formula: C5H6OS
• Molecular Weight: 114.168
• DSSTox Substance ID: DTXSID80495576
• Nikkaji Number: J150.217D
• Wikidata: Q82343784
• Mol file: 930-64-3.mol

Synonyms:5-Methylthiophen-2(3H)-one;930-64-3;2(3H)-Thiophenone, 5-methyl-;5-METHYL-3H-THIOPHEN-2-ONE;5-methyl-2,3-dihydrothiophen-2-one;5-methyl-4-thiolen-2-one;SCHEMBL13628807;DTXSID80495576;FT-0711118

Chemical Property of 5-Methylthiophen-2(3H)-one

Chemical Property:

• PSA: 42.37000
• LogP: 1.55370
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 114.01393598
• Heavy Atom Count: 7
• Complexity: 126

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CCC(=O)S1

Technology Process of 5-Methylthiophen-2(3H)-one

There total 4 articles about 5-Methylthiophen-2(3H)-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: 35.0%

levulinic acid (123-76-2) → 5-methyl-3H-thiophen-2-one (930-64-3) + 5-methyl-5H-thiophen-2-one (7210-64-2) + 5-methyl-2-thiophenethiol (3970-28-3) + 5-Mercapto-5-methyl-dihydro-thiophen-2-one (66372-83-6)

Guidance literature:

With Lawessons reagent; In toluene; at 20 - 90 ℃; for 1.08333h; Concentration; Temperature; Time;

DOI:10.1039/c6gc00566g

Reference yield: 23.0%

levulinic acid (123-76-2) → 5-methyl-2-furanone (591-12-8) + 5-methyl-3H-thiophen-2-one (930-64-3) + 5-methyl-5H-thiophen-2-one (7210-64-2) + 5-Mercapto-5-methyl-dihydro-thiophen-2-one (66372-83-6) + C5H8O2S

Guidance literature:

With Lawessons reagent; In toluene; at 20 - 90 ℃; for 1.08333h; Concentration; Temperature;

DOI:10.1039/c6gc00566g

Reference yield:

bis(5-methyl-2-thienyl)iodonium trifluoroacetate (1190072-80-0) → 2-iodo-5-methylthiophene (16494-36-3) + 5-methyl-3H-thiophen-2-one (930-64-3) + bis(5-methyl-2-thienyl)iodonium hexafluorophosphate (1190072-86-6)

Guidance literature:

With ammonium hexafluorophosphate; water;

DOI:10.1016/j.jfluchem.2009.02.001

upstream raw materials:

bis(5-methyl-2-thienyl)iodonium trifluoroacetate

levulinic acid

Downstream raw materials:

3-benzylidene-5-methyl-3H-thiophen-2-one

3-((Ξ)-4-methoxy-benzylidene)-5-methyl-3H-thiophen-2-one

2-Methylthiophene

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