Methyl 3-oxocycloheptanecarboxylate

Base Information

• Chemical Name: Methyl 3-oxocycloheptanecarboxylate
• CAS No.: 37746-13-7
• Molecular Formula: C9H14O3
• Molecular Weight: 170.20600
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID50519657
• Nikkaji Number: J1.617.115H
• Mol file: 37746-13-7.mol

Synonyms:Methyl 3-oxocycloheptanecarboxylate;37746-13-7;Methyl 3-oxocycloheptane-1-carboxylate;3-Oxo-cycloheptanecarboxylic acid methyl ester;Methyl3-oxocycloheptanecarboxylate;Cycloheptanecarboxylic acid, 3-oxo-, methyl ester;SCHEMBL8892851;DTXSID50519657;KNOYEWHQWMVNPM-UHFFFAOYSA-N;SB36918;CS-0340967;C93224

Chemical Property of Methyl 3-oxocycloheptanecarboxylate

Chemical Property:

• PSA: 43.37000
• LogP: 1.30880
• Storage Temp.: 2-8°C
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 170.094294304
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

97% ^*data from raw suppliers

3-Oxo-cycloheptanecarboxylicacidmethylester 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1CCCCC(=O)C1

Technology Process of Methyl 3-oxocycloheptanecarboxylate

There total 3 articles about Methyl 3-oxocycloheptanecarboxylate 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: 76.0%

methyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate (112818-12-9) → methyl 2-methyl-1-oxocyclohexane-2-carboxylate (7500-91-6) + methyl 3-oxocycloheptane-1-carboxylate (37746-13-7)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; for 3h; Heating;

DOI:10.1021/ja00216a033

Reference yield: 45.0%

methyl cycloheptanecarboxylate (60433-00-3) → methyl 4-oxocycloheptane-1-carboxylate (17607-00-0) + methyl 3-oxocycloheptane-1-carboxylate (37746-13-7)

Guidance literature:

With [Fe^II(N,N'-(bis(2-pyridylmethyl)-(S,S)-2,2'-bipyrrolidine))(CH₃CN)₂](SbF₆)₂; dihydrogen peroxide; acetic acid; In acetonitrile; at 25 ℃; for 0.5h; regioselective reaction;

DOI:10.1126/science.1183602

Reference yield: 5.0%

methyl 2-oxo-1-((phenylseleno)methyl)cyclohexane-1-carboxylate (112211-75-3) → methyl 2-methyl-1-oxocyclohexane-2-carboxylate (7500-91-6) + methyl 3-oxocycloheptane-1-carboxylate (37746-13-7)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; for 3h; Heating;

DOI:10.1021/ja00216a033

upstream raw materials:

methyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate

methyl 2-oxo-1-((phenylseleno)methyl)cyclohexane-1-carboxylate

methyl cycloheptanecarboxylate