4-Butyl-5-methyl-3-isoxazolol

Base Information

• Chemical Name: 4-Butyl-5-methyl-3-isoxazolol
• CAS No.: 96520-39-7
• Molecular Formula: C₈H₁₃NO₂
• Molecular Weight: 155.197
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40377283
• Wikidata: Q82166450
• Mol file: 96520-39-7.mol

Synonyms:4-butyl-5-methyl-3-isoxazolol;96520-39-7;4-butyl-5-methyl-1,2-oxazol-3-one;4-Butyl-5-methylisoxazol-3(2H)-one;4-butyl-5-methyl-1,2-oxazol-3-ol;4-butyl-5-methylisoxazol-3-ol;DTXSID40377283;WDA52039;MFCD03425784;AKOS005070789;4-butyl-5-methyl-3-isoxazolol, AldrichCPR;CS-0335830;FT-0680467;4-butyl-5-methyl-2,3-dihydro-1,2-oxazol-3-one;5T-0019;A915637;J-514856

Chemical Property of 4-Butyl-5-methyl-3-isoxazolol

Chemical Property:

• Vapor Pressure: 0.00466mmHg at 25°C
• Boiling Point: 268.4°Cat760mmHg
• Flash Point: 116.1°C
• PSA: 46.26000
• Density: 1.02g/cm³
• LogP: 2.03120
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 155.094628657
• Heavy Atom Count: 11
• Complexity: 196

Purity/Quality:

97% ^*data from raw suppliers

4-Butyl-5-methyl-3-isoxazolol >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=C(ONC1=O)C

Technology Process of 4-Butyl-5-methyl-3-isoxazolol

There total 2 articles about 4-Butyl-5-methyl-3-isoxazolol 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: 70.0%

ethyl 2-butylacetoacetate (1540-29-0) → 4-butyl-5-methyl-3-isoxazolol (96520-39-7) + 3-Butyl-4-methyl-2H-isoxazol-5-one

Guidance literature:

With sodium hydroxide; hydroxylamine; In methanol; water; at -30 ℃; for 2h;

Reference yield:

methyl α-butylacetoacetate (32798-42-8) → 4-butyl-5-methyl-3-isoxazolol (96520-39-7) + 4-butyl-3-methyl-isoxazolin-5-one (107403-07-6)

Guidance literature:

With hydrogenchloride; sodium hydroxide; hydroxylamine hydrochloride; Yield given. Multistep reaction; 1.) H₂O, 0 deg C, 1 h, 2.) H₂O, a) 25 deg C, 15 min, b) 90 deg C, 30 min;

DOI:10.1021/jm00097a008

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + 4-butyl-5-methyl-3-isoxazolol (96520-39-7) → 4-butyl-2,5-dimethylisoxazolin-3-one (143006-83-1) + 4-butyl-3-methoxy-5-methylisoxazole (143006-81-9)

Guidance literature:

In diethyl ether; for 2h; Yield given. Yields of byproduct given;

DOI:10.1021/jm00097a008

upstream raw materials:

methyl α-butylacetoacetate

ethyl 2-butylacetoacetate

Downstream raw materials:

4-butyl-2,5-dimethylisoxazolin-3-one

4-butyl-3-methoxy-5-methylisoxazole

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