3-Methyl-1-(thiophen-2-yl)butan-1-one

Base Information

• Chemical Name: 3-Methyl-1-(thiophen-2-yl)butan-1-one
• CAS No.: 17616-98-7
• Molecular Formula: C9H12OS
• Molecular Weight: 168.25600
• DSSTox Substance ID: DTXSID40457534
• Nikkaji Number: J1.863.497J
• Wikidata: Q82280406
• Mol file: 17616-98-7.mol

Synonyms:3-methyl-1-(thiophen-2-yl)butan-1-one;17616-98-7;3-methyl-1-thiophen-2-ylbutan-1-one;3-methyl-1-thiophen-2-yl-butan-1-one;2-isovalerylthiophene;SCHEMBL3183222;DTXSID40457534;AKOS009347719;CS-0250505;EN300-51137;Z385420836

Chemical Property of 3-Methyl-1-(thiophen-2-yl)butan-1-one

Chemical Property:

• PSA: 45.31000
• LogP: 2.97690
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 168.06088618
• Heavy Atom Count: 11
• Complexity: 143

Purity/Quality:

99% ^*data from raw suppliers

3-methyl-1-(thiophen-2-yl)butan-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(=O)C1=CC=CS1

Technology Process of 3-Methyl-1-(thiophen-2-yl)butan-1-one

There total 8 articles about 3-Methyl-1-(thiophen-2-yl)butan-1-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: 84.0%

2-Iodothiophene (3437-95-4,149762-92-5) + carbon monoxide (201230-82-2) + diisobutyl[(1E)-oct-1-en-1-yl]aluminum (40098-43-9,99591-51-2) → 3-methyl-1-(thiophen-2-yl)butan-1-one (17616-98-7)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; zinc diacetate; In tetrahydrofuran; hexane; at 80 ℃; for 16h; under 22502.3 Torr; Autoclave; Inert atmosphere;

DOI:10.1021/acs.orglett.9b02923

Reference yield:

2-cyclopropyl-1-thiophen-2-yl-ethanone (473734-58-6) → 3-methyl-1-(thiophen-2-yl)butan-1-one (17616-98-7)

Guidance literature:

With hydrogen; Wilkinson's catalyst; In toluene; at 130 ℃; for 18h; under 3040.2 Torr;

DOI:10.1021/ja028912j

Reference yield:

thiophene (188290-36-0,8014-23-1,25233-34-5) + 3-methylbutyric acid (503-74-2) → 3-methyl-1-(thiophen-2-yl)butan-1-one (17616-98-7)

Guidance literature:

With phosphorus pentoxide; acetic acid; benzene;

DOI:10.1021/ja01155a048

upstream raw materials:

thiophene

3-methylbutyric acid

Isovaleric anhydride

trichloro-isovaleryloxy-silane

Downstream raw materials:

2-(3-methyl butyl)thiphene