1-(5-Methylisoxazol-4-yl)ethanone

Base Information

• Chemical Name: 1-(5-Methylisoxazol-4-yl)ethanone
• CAS No.: 6497-21-8
• Molecular Formula: C6H7NO2
• Molecular Weight: 125.127
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10377275
• Nikkaji Number: J2.003.316I
• Wikidata: Q82166437
• Mol file: 6497-21-8.mol

Synonyms:6497-21-8;1-(5-Methylisoxazol-4-yl)ethanone;1-(5-methyl-4-isoxazolyl)-1-ethanone;1-(5-methyl-1,2-oxazol-4-yl)ethanone;1-(5-methyl-1,2-oxazol-4-yl)ethan-1-one;Ethanone, 1-(5-methyl-4-isoxazolyl)-;1-(5-Methyl-isoxazol-4-yl)-ethanone;4-acetyl-5-methylisoxazole;Ethanone,1-(5-methyl-4-isoxazolyl)-;5-Methyl-4-acetylisoxazole;SCHEMBL335045;DTXSID10377275;MPBLCMAVTWOWNH-UHFFFAOYSA-N;1-(5-methyl-4-isoxazolyl)ethanone;1-(5-methylisoxazol-4yl)-ethanone;MFCD01935998;AKOS004119713;1-(5-Methyl-4-isoxazol)-1-ethanone;5M-531S;1-(5-Methylisoxazol-4-yl)ethan-1-one;CS-0099924;FT-0680456;EN300-60284;A834924;J-503438;Z406694052

Chemical Property of 1-(5-Methylisoxazol-4-yl)ethanone

Chemical Property:

• Vapor Pressure: 0.11mmHg at 25°C
• Melting Point: 26-28 °C
• Refractive Index: 1.468
• Boiling Point: 220.9 °C at 760 mmHg
• Flash Point: 87.4 °C
• PSA: 43.10000
• Density: 1.104 g/cm³
• LogP: 1.18560
• Storage Temp.: 2-8°C
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 125.047678466
• Heavy Atom Count: 9
• Complexity: 124

Purity/Quality:

97% ^*data from raw suppliers

1-(5-Methyl-4-isoxazolyl)-1-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(=O)C

Technology Process of 1-(5-Methylisoxazol-4-yl)ethanone

There total 4 articles about 1-(5-Methylisoxazol-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: 73.0%

3-dimethylaminomethylenepentane-2,4-dione (18856-72-9) → 1-(5-methyl-1,2-oxazol-4-yl)ethanone (6497-21-8)

Guidance literature:

With hydroxylamine hydrochloride; In methanol; for 1h; Heating;

Reference yield:

acetylacetone (123-54-6,81235-32-7) → 1-(5-methyl-1,2-oxazol-4-yl)ethanone (6497-21-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 84 percent / 1 h / Heating

2: 68 percent / hydroxylamine hydrochloride / methanol / 1.5 h / Heating

With hydroxylamine hydrochloride; In methanol;

DOI:10.1021/ol070748n

Reference yield:

acetylacetone (123-54-6,81235-32-7) → 1-(5-methyl-1,2-oxazol-4-yl)ethanone (6497-21-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 2 h / Reflux

2: hydroxylamine hydrochloride / ethanol / 3 h / Reflux

With hydroxylamine hydrochloride; In ethanol;

DOI:10.1039/c8cc06991c

upstream raw materials:

3-dimethylaminomethylenepentane-2,4-dione

acetylacetone

Downstream raw materials:

2-acetyl-3-oxo-butyronitrile

α-benzal-β-ketobutyronitrile

ethyl acetate

2-acetyl-3-phenylamino-2-butenenitrile