1-(5-Methylisoxazol-3-yl)ethanone

Base Information

• Chemical Name: 1-(5-Methylisoxazol-3-yl)ethanone
• CAS No.: 24068-54-0
• Molecular Formula: C6H7 N O2
• Molecular Weight: 125.127
• Hs Code.: 2934999090
• European Community (EC) Number: 844-060-3
• UNII: KZT7F73EXJ
• DSSTox Substance ID: DTXSID60456822
• Nikkaji Number: J1.948.539K
• Wikidata: Q82279394
• Mol file: 24068-54-0.mol

Synonyms:1-(5-methylisoxazol-3-yl)ethanone;24068-54-0;3-Acetyl-5-methylisoxazole;1-(5-methyl-1,2-oxazol-3-yl)ethanone;Ethanone, 1-(5-methyl-3-isoxazolyl)-;1-(5-methyl-1,2-oxazol-3-yl)ethan-1-one;Methyl 5-methyl-3-isoxazolyl ketone;1-(5-Methyl-3-Isoxazolyl)Ethanone;KZT7F73EXJ;SCHEMBL1091423;DTXSID60456822;KYVXYWKQFCSMHL-UHFFFAOYSA-N;MFCD11847446;AKOS016007597;Ketone, methyl 5-methyl-3-isoxazolyl;CS-W007034;Ethanone,1-(5-methyl-3-isoxazolyl)-;1-(5-methylisoxazol-3-yl)ethan-1-one;AM803572;DS-14192;1-(5-Methyl-1,2-isoxazol-3-yl)ethanone;FT-0719861;EN300-189387;A878027;Z1255384089

Chemical Property of 1-(5-Methylisoxazol-3-yl)ethanone

Chemical Property:

• Vapor Pressure: 0.067mmHg at 25°C
• Boiling Point: 230.057°C at 760 mmHg
• PKA: -5.18±0.50(Predicted)
• Flash Point: 92.936°C
• PSA: 43.10000
• Density: 1.105g/cm³
• LogP: 1.18560
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.8
• 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-Methylisoxazol-3-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(5-Methylisoxazol-3-yl)ethanone

There total 18 articles about 1-(5-Methylisoxazol-3-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: 69.0%

2,5-hexanedione (110-13-4) → 3-acetyl-5-methylisoxazole (24068-54-0)

Guidance literature:

With hydrogenchloride; sulfuric acid; sodium nitrite; In hydrogenchloride; ethanol; water; at 50 ℃; for 6h;

Reference yield: 51.0%

Z-3-azido-3-hexene-2,5-dione (116139-21-0) → 3-acetyl-5-methylisoxazole (24068-54-0) + 1-(3-Acetyl-2H-azirin-2-yl)-ethanone (116139-22-1) + (E)-3-Azido-hex-3-ene-2,5-dione (116139-27-6)

Guidance literature:

In acetonitrile; Product distribution; Irradiation; other solvent , additives;

DOI:10.1016/S0040-4039(01)81056-X

Reference yield: 25.0%

2-bromoprop-1-ene (557-93-7) + pyruvohydroximoyl chloride (78335-65-6) → 3-acetyl-5-methylisoxazole (24068-54-0)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; Ambient temperature;

DOI:10.1021/jo00272a037

upstream raw materials:

1-(5-methyl-3-isoxazolyl)ethanone oxime

2,5-hexanedione

pyruvohydroximoyl chloride

1-triphenylphosphoranylidene-2-propanone

Downstream raw materials:

1-(5-methyl-isoxazol-3-yl)-ethanone phenylhydrazone

1-(5-methyl-isoxazol-3-yl)-ethanone (4-nitro-phenyl)-hydrazone

5-methylisoxazole 3-carboxylic acid

5-Methyl-3-bromacetyl-isoxazol