1-(3,5-Dimethylisoxazol-4-yl)ethanone

Base Information

• Chemical Name: 1-(3,5-Dimethylisoxazol-4-yl)ethanone
• CAS No.: 35166-20-2
• Molecular Formula: C7H9NO2
• Molecular Weight: 139.154
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00507988
• Nikkaji Number: J336.918H
• Wikidata: Q82364633
• Mol file: 35166-20-2.mol

Synonyms:35166-20-2;1-(3,5-dimethylisoxazol-4-yl)ethanone;1-(3,5-DIMETHYLISOXAZOL-4-YL)ETHAN-1-ONE;1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone;1-(3,5-Dimethyl-1,2-oxazol-4-yl)ethan-1-one;Ethanone, 1-(3,5-dimethyl-4-isoxazolyl)-;ETHANONE,1-(3,5-DIMETHYL-4-ISOXAZOLYL)-;SCHEMBL358889;4-acetyl-3,5-dimethylisoxazole;DTXSID00507988;LNOJLNSJFRTBHL-UHFFFAOYSA-N;MFCD08701356;AKOS000450414;AS-43546;1-(dimethyl-1,2-oxazol-4-yl)ethan-1-one;EN300-157075;A822616;Z372795452

Chemical Property of 1-(3,5-Dimethylisoxazol-4-yl)ethanone

Chemical Property:

• Vapor Pressure: 0.055mmHg at 25°C
• Refractive Index: 1.473
• Boiling Point: 233.797 °C at 760 mmHg
• Flash Point: 95.198 °C
• PSA: 43.10000
• Density: 1.074 g/cm³
• LogP: 1.49400
• Storage Temp.: 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 139.063328530
• Heavy Atom Count: 10
• Complexity: 147

Purity/Quality:

97% ^*data from raw suppliers

1-(3,5-Dimethylisoxazol-4-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NO1)C)C(=O)C

Technology Process of 1-(3,5-Dimethylisoxazol-4-yl)ethanone

There total 13 articles about 1-(3,5-Dimethylisoxazol-4-yl)ethanone 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: 86.0%

N-methoxy-N-methyl-3,5-dimethylisoxazole-4-carboxamide (1223452-45-6) + methylmagnesium bromide (75-16-1) → 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (35166-20-2)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃; for 13h;

Reference yield: 83.0%

methyllithium (917-54-4) + 4-cyano-3,5-dimethylisoxazoline (31301-46-9) → 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (35166-20-2)

Guidance literature:

In diethyl ether; at 35 ℃; for 2h;

Reference yield: 81.0%

N-methoxy-N-methyl-3,5-dimethylisoxazole-4-carboxamide (1223452-45-6) + methyl magnesium (1+); bromide → 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (35166-20-2)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃; for 2h; Inert atmosphere;

DOI:10.1016/j.ejmech.2020.112354

upstream raw materials:

acetylhydroxamic acid

acetylacetone

3,5-dimethyl-4-isoxazolecarboxylic acid

methyllithium

Downstream raw materials:

1-(2,5-dimethyloxazol-4-yl)ethanone

4-(1-hydroxy-1-methyl)ethyl-3,5-dimethylisoxazole

1-(2-Acetyl-3-methyl-2H-azirin-2-yl)-ethanone

4-cinnamoyl-3,5-dimethylisoxazole