Ethyl 4-(3-oxocyclohexyl)benzoate

Base Information

• Chemical Name: Ethyl 4-(3-oxocyclohexyl)benzoate
• CAS No.: 131379-22-1
• Molecular Formula: C15H18O3
• Molecular Weight: 246.306
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID90466954
• Nikkaji Number: J1.816.286E
• Mol file: 131379-22-1.mol

Synonyms:Ethyl 4-(3-oxocyclohexyl)benzoate;131379-22-1;MFCD03841041;SCHEMBL8466741;DTXSID90466954;Ethyl4-(3-oxocyclohexyl)benzoate;AKOS016019477;Benzoic acid, 4-(3-oxocyclohexyl)-, ethyl ester

Chemical Property of Ethyl 4-(3-oxocyclohexyl)benzoate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 384.091oC at 760 mmHg
• Flash Point: 169.712oC
• PSA: 43.37000
• Density: 1.112g/cm3
• LogP: 3.09000
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 246.125594432
• Heavy Atom Count: 18
• Complexity: 303

Purity/Quality:

97% ^*data from raw suppliers

Ethyl4-(3-oxocyclohexyl)benzoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)C2CCCC(=O)C2

Technology Process of Ethyl 4-(3-oxocyclohexyl)benzoate

There total 4 articles about Ethyl 4-(3-oxocyclohexyl)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: 95.0%

cyclohexenone (930-68-7) + (4-(ethoxycarbonyl)phenyl)zinc pivalate (1344727-27-0) → 3-(4-Carbethoxyphenyl)cyclohexanone (131379-22-1)

Guidance literature:

With chloro(1,5-cyclooctadiene)rhodium(I) dimer; chloro-trimethyl-silane; In tetrahydrofuran; at 25 ℃; for 2h; Reagent/catalyst;

DOI:10.1002/chem.201403015

Reference yield: 70.0%

cyclohexenone (930-68-7) + 4-iodobenzoic acid ethyl ester (51934-41-9) → 3-(4-Carbethoxyphenyl)cyclohexanone (131379-22-1)

Guidance literature:

4-iodobenzoic acid ethyl ester; With lithium dineopentylcuprate; In tetrahydrofuran; at -30 ℃; for 2h;

cyclohexenone; In tetrahydrofuran; at 20 ℃;

DOI:10.1002/1521-3773(20020902)41:17<3263::AID-ANIE3263>3.0.CO;2-8

Reference yield:

4-iodobenzoic acid ethyl ester (51934-41-9) → 3-(4-Carbethoxyphenyl)cyclohexanone (131379-22-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: TurboGrignard / tetrahydrofuran / 0.5 h / -30 °C / Inert atmosphere; Schlenk technique

1.2: 0.25 h / -30 - 25 °C / Inert atmosphere; Schlenk technique

2.1: chloro-trimethyl-silane; chloro(1,5-cyclooctadiene)rhodium(I) dimer / tetrahydrofuran / 2 h / 25 °C

With TurboGrignard; chloro(1,5-cyclooctadiene)rhodium(I) dimer; chloro-trimethyl-silane; In tetrahydrofuran; 2.1: |Michael Addition;

DOI:10.1002/chem.201403015

upstream raw materials:

cyclohexenone

4-iodobenzoic acid ethyl ester

(4-(ethoxycarbonyl)phenyl)zinc pivalate

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