1-(2,5-Dimethyl-4,5-dihydro-1,3-oxazol-5-yl)ethan-1-one

Base Information

• Chemical Name: 1-(2,5-Dimethyl-4,5-dihydro-1,3-oxazol-5-yl)ethan-1-one
• CAS No.: 77219-13-7
• Molecular Formula: C₇H₁₁NO₂
• Molecular Weight: 141.17
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20504499
• Mol file: 77219-13-7.mol

Synonyms:77219-13-7;1-(2,5-Dimethyl-4,5-dihydrooxazol-5-yl)ethanone;DTXSID20504499;Ethanone,1-(4,5-dihydro-2,5-dimethyl-5-oxazolyl)-(9ci);1-(2,5-Dimethyl-4,5-dihydro-1,3-oxazol-5-yl)ethan-1-one

Chemical Property of 1-(2,5-Dimethyl-4,5-dihydro-1,3-oxazol-5-yl)ethan-1-one

Chemical Property:

• PSA: 38.66000
• LogP: 0.21830
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 141.078978594
• Heavy Atom Count: 10
• Complexity: 198

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NCC(O1)(C)C(=O)C

Technology Process of 1-(2,5-Dimethyl-4,5-dihydro-1,3-oxazol-5-yl)ethan-1-one

There total 2 articles about 1-(2,5-Dimethyl-4,5-dihydro-1,3-oxazol-5-yl)ethan-1-one 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: 68.0%

2-acetyl-2-methyloxirane (4587-00-2) + acetonitrile (75-05-8,26809-02-9) → 1-(2,5-Dimethyl-4,5-dihydro-oxazol-5-yl)-ethanone (77219-13-7) + (1S,2R,5R,6S)-1,2,5,6-Tetramethyl-3,7,9,10-tetraoxa-tricyclo[4.2.1.12,5]decane (57171-50-3)

Guidance literature:

With boron trifluoride; In dichloromethane; at 0 - 5 ℃; for 1h; Yields of byproduct given;

DOI:10.1007/BF00506574

Reference yield: 27.0%

2-acetyl-2-methyloxirane (4587-00-2) → 1-(2,5-Dimethyl-4,5-dihydro-oxazol-5-yl)-ethanone (77219-13-7) + (1S,2R,5R,6S)-1,2,5,6-Tetramethyl-3,7,9,10-tetraoxa-tricyclo[4.2.1.12,5]decane (57171-50-3)

Guidance literature:

With boron trifluoride diethyl etherate; Yields of byproduct given;

DOI:10.1007/BF00506574

Reference yield:

4-methyl-benzaldehyde (104-87-0) + 1-(2,5-Dimethyl-4,5-dihydro-oxazol-5-yl)-ethanone (77219-13-7) → (E)-1-(2,5-Dimethyl-4,5-dihydro-oxazol-5-yl)-3-p-tolyl-propenone (81810-75-5)

Guidance literature:

With potassium hydroxide; In methanol; at 20 ℃; for 4h; Yield given;

DOI:10.1007/BF00506575

upstream raw materials:

2-acetyl-2-methyloxirane

acetonitrile

Downstream raw materials:

(E)-1-(2,5-Dimethyl-4,5-dihydro-oxazol-5-yl)-3-p-tolyl-propenone

(E)-3-(4-Chloro-phenyl)-1-(2,5-dimethyl-4,5-dihydro-oxazol-5-yl)-propenone

(E)-1-(2,5-Dimethyl-4,5-dihydro-oxazol-5-yl)-3-phenyl-propenone

(E)-3-(4-Bromo-phenyl)-1-(2,5-dimethyl-4,5-dihydro-oxazol-5-yl)-propenone

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