Cyclohexylmethyl 3-oxobutanoate

Base Information

• Chemical Name: Cyclohexylmethyl 3-oxobutanoate
• CAS No.: 100303-76-2
• Molecular Formula: C11H18O3
• Molecular Weight: 198.262
• DSSTox Substance ID: DTXSID50559336
• Wikidata: Q82442022

Synonyms:cyclohexylmethyl 3-oxobutanoate;100303-76-2;SCHEMBL13425332;DTXSID50559336

Chemical Property of Cyclohexylmethyl 3-oxobutanoate

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 198.125594432
• Heavy Atom Count: 14
• Complexity: 205

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC(=O)OCC1CCCCC1

Technology Process of Cyclohexylmethyl 3-oxobutanoate

There total 4 articles about Cyclohexylmethyl 3-oxobutanoate 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: 79.0%

2,2,6-trimethyl-4H-1,3-dioxin-4-one (5394-63-8) + cyclohexylmethyl alcohol (100-49-2) → cyclohexylmethyl 3-oxobutanoate (100303-76-2)

Guidance literature:

In 5,5-dimethyl-1,3-cyclohexadiene; at 150 ℃; for 2h;

DOI:10.1007/s12272-011-0902-9

Reference yield: 79.0%

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + cyclohexylmethyl alcohol (100-49-2) → cyclohexylmethyl 3-oxobutanoate (100303-76-2)

Guidance literature:

With sodium hydride; at 70 - 80 ℃; for 2h;

DOI:10.1248/cpb.34.1589

Reference yield: 67.0%

→ cyclohexylmethyl 3-oxobutanoate (100303-76-2)

Guidance literature:

In toluene; at 150 ℃; for 6h;

upstream raw materials:

4-methyleneoxetan-2-one

cyclohexylmethyl alcohol

2,2,6-trimethyl-4H-1,3-dioxin-4-one

2,2,6-trimethyl-4H-1,3-dioxin-4-one

Downstream raw materials:

bis(cyclohexylmethyl) 1,4-dihydro-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-3,5-pyridinedicarboxylate

3-Oxo-2-[1-(2-phenyl-3H-imidazol-4-yl)-meth-(Z)-ylidene]-butyric acid cyclohexylmethyl ester

dicyclohexylmethyl-1,4-dihydro-2,6-dimethyl-4-[2-methylthio-1-(phenylamino)-1H-imidazole-5-yl]-3,5-pyridinedicarboxylate

iso-propyl, cyclohexylmethyl-1,4-dihydro-2,6-dimethyl-4-[2-methylthio-1-(phenylamino)-1H-imidazole-5-yl]-3,5-pyridinedicarboxylate

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