2-Acetyl-3-methylthiophene

Base Information

• Chemical Name: 2-Acetyl-3-methylthiophene
• CAS No.: 13679-72-6
• Molecular Formula: C7H8OS
• Molecular Weight: 140.206
• Hs Code.: 29349990
• European Community (EC) Number: 237-179-1
• NSC Number: 170616
• UNII: 2KD6HNJ9VW
• DSSTox Substance ID: DTXSID90159930
• Nikkaji Number: J277.986B
• Wikidata: Q72435453
• Metabolomics Workbench ID: 49395
• Mol file: 13679-72-6.mol

Synonyms:2-Acetyl-3-methylthiophene;13679-72-6;1-(3-methylthiophen-2-yl)ethanone;3-methyl-2-acetylthiophene;Ethanone, 1-(3-methyl-2-thienyl)-;1-(3-Methyl-2-thienyl)ethanone;1-(3-Methyl-2-thienyl)ethan-1-one;1-(3-methylthiophen-2-yl)ethan-1-one;Thiophene, 2-acetyl-3-methyl;2KD6HNJ9VW;1-(3-Methyl-thiophen-2-yl)-ethanone;EINECS 237-179-1;NSC-170616;NSC170616;acetyl-3-methylthiophene;UNII-2KD6HNJ9VW;SCHEMBL10442;BIDD:GT0036;LCZC00009;DTXSID90159930;CHEBI:173592;2-Acetyl-3-methylthiophene, 98%;1-(3-Methyl-2-thienyl)-Ethanone;Etanona, 1-(3-metil-2-tienil)-;GEO-00035;MFCD00005443;AKOS009159133;NSC 170616;1-(3-Methyl-2-thienyl)ethanone, 9CI;1-(3-METHYLTHIEN-2-YL)ETHANONE;Methyl 3-methyl-2-thienyl ketone, 8CI;3-METHYL-2-THIENYL METHYL KETONE;AS-61576;KETONE, METHYL 3-METHYL-2-THIENYL;CS-0169571;FT-0610954;EN300-75824;W-109013;Z837063696

Chemical Property of 2-Acetyl-3-methylthiophene

Chemical Property:

• Appearance/Colour: colorless transparent liquid
• Vapor Pressure: 0.152mmHg at 25°C
• Refractive Index: n20/D 1.562(lit.)
• Boiling Point: 214.9 °C at 760 mmHg
• Flash Point: 92.3 °C
• PSA: 45.31000
• Density: 1.106 g/cm³
• LogP: 2.25910
• Storage Temp.: 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 140.02958605
• Heavy Atom Count: 9
• Complexity: 122

Purity/Quality:

97% ^*data from raw suppliers

2-Acetyl-3-methylthiophene 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-22
• Safety Statements: 36/37-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(SC=C1)C(=O)C
• Uses: 2-Acetyl-3-methylthiophene has been used in:automated parallel synthesis of combinatorial arrays of individual chalcone derivativessynthesis of 2-hydroxy-4-(3-methylthiophen-2-yl)-4-oxobut-2-enoic acid

Technology Process of 2-Acetyl-3-methylthiophene

There total 15 articles about 2-Acetyl-3-methylthiophene 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%

3-methyl-2-thiophenecarboxylic acid (23806-24-8) + acetonitrile (75-05-8,26809-02-9) → 2-acetyl-3-methylthiophene (13679-72-6)

Guidance literature:

3-methyl-2-thiophenecarboxylic acid; acetonitrile; With palladium(II) trifluoroacetate; 6-methyl-2,2'-bipyridine; In water; at 130 ℃; for 1h; Microwave irradiation;

With formic acid; In water; at 100 ℃; for 1h;

DOI:10.1002/anie.201003009

Reference yield: 65.0%

2-ethyl-3-methyl-thiophene (31805-48-8) + acetic anhydride (108-24-7) → 1-(4-methyl-thiophen-2-yl)-ethanone (13679-73-7,97511-21-2) + 2-acetyl-3-methylthiophene (13679-72-6)

Guidance literature:

With phosphoric acid; Yield given;

DOI:10.1007/BF00503478

Reference yield: 21.9%

2-ethyl-3-methyl-thiophene (31805-48-8) → 2-acetyl-3-methylthiophene (13679-72-6) + 2-(1-hydroxyethyl)-3-methylthiophene (79461-91-9) + 1-(3-methyl-2-thienyl)ethyl acetate (79461-90-8)

Guidance literature:

With cobalt(II) acetate; sodium bromide; In acetic acid; at 90 ℃; for 1h; Product distribution; Kinetics; Pyridine; quinoline; quinaldine, 2,2'-bipyridyl; 9,10-dibromoanthracene; as catalysts; trimethylacetic acid as solvent;

upstream raw materials:

3-methylthenoyl chloride

dimethylcadmium

3-Methylthiophene

acetic anhydride

Downstream raw materials:

3-Hydroxy-3-[2-(3-methyl-thiophen-2-yl)-2-oxo-ethyl]-1,3-dihydro-indol-2-one

2-acetyl-3-thiophenecarboxylic acid

ethyl 3-methylthiophene-2-carbonylacetate

3-methyl-2-thiophenecarboxylic acid