Methyl 4-cyclohexyl-3-oxobutanoate

Base Information

• Chemical Name: Methyl 4-cyclohexyl-3-oxobutanoate
• CAS No.: 51414-42-7
• Molecular Formula: C11H18O3
• Molecular Weight: 198.262
• DSSTox Substance ID: DTXSID501301240
• Nikkaji Number: J129.850J
• Mol file: 51414-42-7.mol

Synonyms:Methyl 4-cyclohexyl-3-oxobutanoate;51414-42-7;b-Oxo-cyclohexanebutanoic acid methyl ester;Cyclohexanebutanoic acid, .beta.-oxo-, methyl ester;SCHEMBL909706;methyl 4-cyclohexylacetoacetate;Methyl beta-oxocyclohexanebutanoate;DTXSID501301240;AKOS006285022;Methyl 4-cyclohexyl-3-oxobutanoate #;b-Oxo-cyclohexanebutanoicacidmethylester;4-Cyclohexylacetoacetic acid methyl ester;EN300-1853926

Chemical Property of Methyl 4-cyclohexyl-3-oxobutanoate

Chemical Property:

• PSA: 43.37000
• LogP: 2.08900
• XLogP3: 2.6
• 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:

99.90% ^*data from raw suppliers

b-Oxo-cyclohexanebutanoicacidmethylester 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC(=O)CC1CCCCC1

Technology Process of Methyl 4-cyclohexyl-3-oxobutanoate

There total 8 articles about Methyl 4-cyclohexyl-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: 74.5%

cyclohexylacetic acid chloride (23860-35-7) → methyl 4-(1-cyclohexyl)-3-oxobutanoate (51414-42-7)

Guidance literature:

With calcium hydroxide; In dichloromethane; butanone;

Reference yield: 67.0%

acetoacetic acid methyl ester (105-45-3) + cyclohexylacetic acid chloride (23860-35-7) → methyl 4-(1-cyclohexyl)-3-oxobutanoate (51414-42-7)

Guidance literature:

acetoacetic acid methyl ester; With water; barium(II) oxide; In toluene; at 25 - 30 ℃; for 1h;

cyclohexylacetic acid chloride; In toluene; at 25 - 30 ℃; for 2h;

With methanol; In toluene; at 25 - 30 ℃; for 16h;

DOI:10.1021/op980044g

Reference yield: 47.0%

(E)-methyl 4-cyclohexyl-3-nitrobutenoate → methyl 4-(1-cyclohexyl)-3-oxobutanoate (51414-42-7)

Guidance literature:

With sodium hypophosphite; buffer acetate; nickel; In ethanol; at 50 ℃; for 3h;

upstream raw materials:

1-bromocyclohexane

acetoacetic acid methyl ester

acetic acid methyl ester

cyclohexylacetic acid chloride

Downstream raw materials:

1-cyclohexyl-5-methylhex-5-en-2-one

(S)-4-cyclohexyl-3-oxo-2-(3-oxocycloheptyl)butyric acid methyl ester

(S)-4-cyclohexyl-3-oxo-2-(3-oxocyclohexyl)butyric acid methyl ester

methyl 4-(1-cyclohexyl)-2-diazo-3-oxobutanoate

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