2-Benzoylcyclohexanone

Base Information

• Chemical Name: 2-Benzoylcyclohexanone
• CAS No.: 3580-38-9
• Molecular Formula: C13H14O2
• Molecular Weight: 202.253
• Hs Code.: 2914399090
• European Community (EC) Number: 609-179-5
• NSC Number: 122581
• DSSTox Substance ID: DTXSID70298331
• Nikkaji Number: J426.376F
• Pharos Ligand ID: 195JC4W4QSKK
• ChEMBL ID: CHEMBL1530511
• Mol file: 3580-38-9.mol

Synonyms:2-Benzoylcyclohexanone;3580-38-9;2-benzoylcyclohexan-1-one;2-Benzoyl-cyclohexanone;MLS000779835;SMR000420027;Cyclohexanone, 2-benzoyl-;NSC122581;2-Benzoylcyclohexanone #;Maybridge4_003284;2-benzoyl-1-cyclohexanone;2-benzoyl-cyclohexan-1-one;2-Benzoylcyclohexanone, 98%;SCHEMBL600072;2-(phenylcarbonyl)cyclohexanone;cid_275627;CHEMBL1530511;BDBM50622;DTXSID70298331;HMS1530F06;HMS2781F18;2-(phenylcarbonyl)cyclohexan-1-one;STK027789;AKOS005067947;CCG-252209;NSC 122581;NSC-122581;NCGC00176009-01;Tetrakis(hydroxymethyl)phosphoniumchloride;AS-57847;CS-0323363;FT-0691561;A874518;BRD-A86728326-001-01-5

Chemical Property of 2-Benzoylcyclohexanone

Chemical Property:

• Vapor Pressure: 6.89E-05mmHg at 25°C
• Melting Point: 88-91 °C(lit.)
• Refractive Index: 1.551
• Boiling Point: 343.7 °C at 760 mmHg
• PKA: 9.86±0.20(Predicted)
• Flash Point: 128.9 °C
• PSA: 34.14000
• Density: 1.123 g/cm³
• LogP: 2.62860
• Storage Temp.: 2-8°C
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 202.099379685
• Heavy Atom Count: 15
• Complexity: 251

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Benzoylcyclohexanone 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CCC(=O)C(C1)C(=O)C2=CC=CC=C2

Technology Process of 2-Benzoylcyclohexanone

There total 47 articles about 2-Benzoylcyclohexanone 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: 100.0%

1-(Trimethylsilyloxy)cyclohexene (6651-36-1) + benzoyl fluoride (455-32-3) → 2-Benzoylcyclohexanone (3580-38-9)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran;

DOI:10.1016/S0040-4039(02)00432-X

Reference yield: 95.0%

benzoyl cyanide (613-90-1) + 1-(Trimethylsilyloxy)cyclohexene (6651-36-1) → 2-Benzoylcyclohexanone (3580-38-9)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran;

DOI:10.1016/S0040-4039(02)00432-X

Reference yield: 89.0%

benzoyl cyanide (613-90-1) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 2-Benzoylcyclohexanone (3580-38-9)

Guidance literature:

cyclohexanone; With lithium hexamethyldisilazane; In tetrahydrofuran; for 0.25h;

benzoyl cyanide; In tetrahydrofuran;

DOI:10.1016/S0040-4039(02)00432-X

upstream raw materials:

1-(1-Cyclohexen-1-yl)pyrrolidine

benzoyl chloride

benzoic acid methyl ester

cyclohexanone

Downstream raw materials:

cis-α-<2-<(2-furanylmethyl)methylamino>cyclohexyl>benzenemethanol

5-phenyltetrahydrobenzo[c]isoxazole

hydrazodicarboxamide

2-allyl-2-benzoyl-cyclohexanone

Refernces

• 1、 Abas, Faridah,Ahmad Azmi, Ahmad Farhan,Farouk, Ahmad Akira Omar,Israf, Daud Ahmad,Leong, Sze Wei,Ong, Hui Ming,Perimal, Enoch Kumar,Sulaiman, Mohd Roslan. "The involvement of l-arginine-nitric oxide-cgmp-atp-sensitive k+ channel pathway in antinociception of bbhc, a novel diarylpentanoid analogue, in mice model". . . Retrieved 2021/12/24.
• 2、 Fujimoto, Hayato,Kusano, Momoka,Kodama, Takuya,Tobisu, Mamoru. "Three-Component Coupling of Acyl Fluorides, Silyl Enol Ethers, and Alkynes by P(III)/P(V) Catalysis". supporting information. p. 18394 - 18399. Retrieved 2021/11/22.