3-Oxocycloheptanecarboxylic acid

Base Information

• Chemical Name: 3-Oxocycloheptanecarboxylic acid
• CAS No.: 27531-68-6
• Molecular Formula: C8H12O3
• Molecular Weight: 156.18
• European Community (EC) Number: 967-774-8
• Nikkaji Number: J2.929.437B
• Mol file: 27531-68-6.mol

Synonyms:3-Oxocycloheptanecarboxylic acid;27531-68-6;3-oxocycloheptane-1-carboxylic acid;3-Oxo-cycloheptanecarboxylic acid;3-Oxo-1-cycloheptanecarboxylic acid;3-Oxocycloheptanecarboxylicacid;CBA53168;MFCD16036067;SB36343;CS-0239703;FT-0728617;EN300-217985

Chemical Property of 3-Oxocycloheptanecarboxylic acid

Chemical Property:

• PSA: 54.37000
• LogP: 1.22040
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 156.078644241
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(=O)CC(C1)C(=O)O

Technology Process of 3-Oxocycloheptanecarboxylic acid

There total 6 articles about 3-Oxocycloheptanecarboxylic acid 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:

Cyclohepten-(3)-on-(1)-dicarbonsaeure-(2,3)-dimethylester (3603-82-5) → 3-Carboxy-cycloheptanon (27531-68-6)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂, KOH / Pd-C / methanol

2: aq. HCl

With hydrogenchloride; potassium hydroxide; hydrogen; palladium on activated charcoal; In methanol;

Reference yield:

2-Methylenheptandisaeure-diethylester (34762-19-1) → 3-Carboxy-cycloheptanon (27531-68-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 76 percent / dimethylsulfoxide / 1.5 h / 80 °C

2: aq. HCl

With hydrogenchloride; In dimethyl sulfoxide;

Reference yield:

1,1,5-pentanetricarboxylic acid triethyl ester (53007-36-6) → 3-Carboxy-cycloheptanon (27531-68-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 1) KOH, 2) piperidine / 1) ethanol, 12 h, room temperature, 2) 130 deg C, pyridine

2: 76 percent / dimethylsulfoxide / 1.5 h / 80 °C

3: aq. HCl

With piperidine; hydrogenchloride; potassium hydroxide; In dimethyl sulfoxide;

upstream raw materials:

Cycloheptanon-⁽¹⁾-dicarbonsaeure-(2,3)-dimethylester

2-Cyan-3-oxo-1-cycloheptancarbonsaeure-ethylester

2-Methylenheptandisaeure-diethylester

1,1,5-pentanetricarboxylic acid triethyl ester

Refernces