2-Oxabicyclo[2.2.2]octan-3-one, 4-methyl-

Base Information

• Chemical Name: 2-Oxabicyclo[2.2.2]octan-3-one, 4-methyl-
• CAS No.: 61405-06-9
• Molecular Formula: C8H12O2
• Molecular Weight: 140.182
• DSSTox Substance ID: DTXSID00484563
• Wikidata: Q82323040

Synonyms:2-Oxabicyclo[2.2.2]octan-3-one, 4-methyl-;61405-06-9;4-methyl-2-oxabicyclo[2.2.2]octan-3-one;SCHEMBL5949460;DTXSID00484563

Chemical Property of 2-Oxabicyclo[2.2.2]octan-3-one, 4-methyl-

Chemical Property:

• Melting Point: 27-29 °C(Solv: water (7732-18-5); ethanol (64-17-5))
• Boiling Point: 96-98 °C(Press: 1 Torr)
• PSA: 26.30000
• Density: 1.0796 g/cm3
• LogP: 1.49210
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 140.083729621
• Heavy Atom Count: 10
• Complexity: 166

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC(CC1)OC2=O

Technology Process of 2-Oxabicyclo[2.2.2]octan-3-one, 4-methyl-

There total 2 articles about 2-Oxabicyclo[2.2.2]octan-3-one, 4-methyl- 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:

(R,S)-1-hydroxy-2-methylcyclohexanecarboxylic acid (69687-19-0) → 4-methyl-2-oxa-bicyclo[2.2.2]octan-3-one (61405-06-9) + 2-methyl-1-cyclohexanecarboxylic acid (7077-04-5,10479-51-3,56586-13-1) + 5-Methyl-2-oxa-bicyclo[2.2.2]oct-3-ylidene-oxonium

Guidance literature:

With SO₃F; In liquid sulphur dioxide; 1.) -70 deg C, 2.) -20 deg C then 0 deg C;

Reference yield:

1-hydroxycycloheptanecarboxylic acid (20920-03-0) → 6-Oxabicyclo<3.2.2>nonan-7-on (27873-57-0) + 4-methyl-2-oxa-bicyclo[2.2.2]octan-3-one (61405-06-9)

Guidance literature:

With sulfur dioxide; fluorosulphonic acid; 1.) -70 deg C, 2.) -20 deg c then 0 deg C;

upstream raw materials:

1-hydroxycycloheptanecarboxylic acid

(R,S)-1-hydroxy-2-methylcyclohexanecarboxylic acid

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