3-Ethoxy-5-methylisoxazole

Base Information

• Chemical Name: 3-Ethoxy-5-methylisoxazole
• CAS No.: 127020-20-6
• Molecular Formula: C6H9NO2
• Molecular Weight: 127.14116
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80462541
• Nikkaji Number: J1.361.676K
• Wikidata: Q82287090
• Mol file: 127020-20-6.mol

Synonyms:3-Ethoxy-5-methylisoxazole;127020-20-6;3-ethoxy-5-methyl-1,2-oxazole;Isoxazole, 3-ethoxy-5-methyl-;SCHEMBL13479963;DTXSID80462541;CFA02020;AKOS016007079;AC-27125

Chemical Property of 3-Ethoxy-5-methylisoxazole

Chemical Property:

• Boiling Point: 203.6±20.0 °C(Predicted)
• PKA: -2.60±0.50(Predicted)
• PSA: 35.26000
• Density: 1.040±0.06 g/cm3(Predicted)
• LogP: 1.38170
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 127.063328530
• Heavy Atom Count: 9
• Complexity: 87.1

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Ethoxy-5-methylisoxazole 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=NOC(=C1)C

Technology Process of 3-Ethoxy-5-methylisoxazole

There total 3 articles about 3-Ethoxy-5-methylisoxazole 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: 94.0%

3-ethoxy-5-hydroxy-5-methyl-4,5-dihydroisoxazole (300543-24-2) + ethyl 3-oxobutyrohydroximate → 3-ethoxy-5-methylisoxazole (127020-20-6)

Guidance literature:

With methanol; acetic acid; In water; for 3h; pH=3 - 5; Heating;

DOI:10.1246/bcsj.73.1861

Reference yield: 65.0%

ethyl bromide (74-96-4) + hymexazole (10004-44-1) → 2-ethyl-5-methylisoxazolin-3-one (26347-20-6) + 3-ethoxy-5-methylisoxazole (127020-20-6)

Guidance literature:

With potassium carbonate; In acetone; at 60 ℃;

DOI:10.3891/acta.chem.scand.44-0096

Reference yield:

3-hydroxybut-2-enethioate de O-ethyle (110921-59-0) → 3-ethoxy-5-methylisoxazole (127020-20-6)

Guidance literature:

Multi-step reaction with 2 steps

1: hydroxylamine hydrochloride; triethylamine / acetonitrile / 2 h / 20 °C

2: 94 percent / methanol; acetic acid / H₂O / 3 h / pH 3 - 5 / Heating

With methanol; hydroxylamine hydrochloride; acetic acid; triethylamine; In water; acetonitrile; 1: Cyclization / 2: Elimination;

DOI:10.1246/bcsj.73.1861

upstream raw materials:

ethyl bromide

hymexazole

3-ethoxy-5-hydroxy-5-methyl-4,5-dihydroisoxazole

3-hydroxybut-2-enethioate de O-ethyle

Downstream raw materials:

4-bromo-3-ethoxy-5-methyl-1,2-oxazole

3-ethoxy-4-(4-methoxyphenyl)-5-methylisoxazole

3-ethoxy-4-(3-methoxyphenyl)-5-methylisoxazole

3-ethoxy-4-(2-methoxyphenyl)-5-methylisoxazole