(3-Oxocyclohexen-1-yl) benzoate

Base Information

• Chemical Name: (3-Oxocyclohexen-1-yl) benzoate
• CAS No.: 66049-39-6
• Molecular Formula: C13H12O3
• Molecular Weight: 216.236
• DSSTox Substance ID: DTXSID40394571
• Nikkaji Number: J1.095.224G
• Wikidata: Q82194034
• ChEMBL ID: CHEMBL24610
• Mol file: 66049-39-6.mol

Synonyms:CHEMBL24610;(3-oxocyclohexen-1-yl) benzoate;3-Oxo-1-cyclohexenyl benzoate;66049-39-6;SCHEMBL6942981;3-benzoyloxy-2-cyclohexen-1-one;DTXSID40394571;OBDRHMVLOOMVQK-UHFFFAOYSA-N;3-(benzoyloxy)-2-cyclohexen-1-one;BDBM50089172;Benzoic acid 3-oxo-cyclohex-1-enyl ester

Chemical Property of (3-Oxocyclohexen-1-yl) benzoate

Chemical Property:

• PSA: 43.37000
• LogP: 2.48030
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 216.078644241
• Heavy Atom Count: 16
• Complexity: 311

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=CC(=O)C1)OC(=O)C2=CC=CC=C2

Technology Process of (3-Oxocyclohexen-1-yl) benzoate

There total 9 articles about (3-Oxocyclohexen-1-yl) benzoate 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: 94.0%

1,3-cylohexanedione (504-02-9) + benzoyl chloride (98-88-4) → 3-oxo-1-cyclohexen-1-yl benzoate (66049-39-6)

Guidance literature:

With pyridine; In chloroform; at 20 ℃; for 1h;

DOI:10.1039/d1ob01614h

Reference yield: 91.0%

1,3-cylohexanedione (504-02-9) + benzoic acid (65-85-0,8013-63-6) → 3-oxo-1-cyclohexen-1-yl benzoate (66049-39-6)

Guidance literature:

With 2-chloro-1,3-dimethylimidazolinium chloride; triethylamine; In dichloromethane; at 20 ℃; for 48h;

DOI:10.1021/jo990210y

Reference yield: 76.0%

1,3-cylohexanedione (504-02-9) + Benzoyl isothiocyanate (532-55-8) → 3-oxo-1-cyclohexen-1-yl benzoate (66049-39-6)

Guidance literature:

With potassium hydroxide; In ethanol; for 0.25h;

DOI:10.1023/B:RUJO.0000034955.48174.8f

upstream raw materials:

iodobenzene

carbon monoxide

1,3-cylohexanedione

benzoyl chloride

Downstream raw materials:

3,8-dioxo-1-phenyl-5,6,7,8-tetrahydro-3H-2-benzopyran

2-benzoyl-3-chloro-2-cyclohexen-1-one

2-benzoyl-3-methyl-2-cyclohexenone

2-benzoyl-3-(di-tert-butyloxycarbonyl)methylcyclohex-2-enone