Cyclohexyl benzoate

Base Information

• Chemical Name: Cyclohexyl benzoate
• CAS No.: 2412-73-9
• Molecular Formula: C13H16O2
• Molecular Weight: 204.269
• Hs Code.: 2916310090
• European Community (EC) Number: 219-319-3
• UNII: D78VJ3UF7P
• DSSTox Substance ID: DTXSID90178843
• Nikkaji Number: J121.623F
• Wikidata: Q83049325
• Mol file: 2412-73-9.mol

Synonyms:Cyclohexyl benzoate;2412-73-9;Benzoic acid, cyclohexyl ester;cyclohexylbenzoate;D78VJ3UF7P;EINECS 219-319-3;AI3-02126;Hexahydrophenyl benzoate;4-benzoyloxy-cyclohexane;UNII-D78VJ3UF7P;benzoic acid cyclohexyl ester;SCHEMBL60478;DTXSID90178843;AKOS003456717;AS-82687;FT-0689829;E84465

Chemical Property of Cyclohexyl benzoate

Chemical Property:

• Vapor Pressure: 0.00288mmHg at 25°C
• Melting Point: <-10 °C
• Refractive Index: 1.531
• Boiling Point: 285 °C at 760 mmHg
• Flash Point: 132.7 °C
• PSA: 26.30000
• Density: 1.07 g/cm³
• LogP: 3.17610
• Storage Temp.: 2-8°C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 204.115029749
• Heavy Atom Count: 15
• Complexity: 201

Purity/Quality:

99% ^*data from raw suppliers

Cyclohexylbenzoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)OC(=O)C2=CC=CC=C2

Technology Process of Cyclohexyl benzoate

There total 91 articles about Cyclohexyl 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: 97.0%

benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) + cyclohexanol (108-93-0) → benzoic acid cyclohexyl ester (2412-73-9)

Guidance literature:

With lanthanum (III) nitrate * water; 1,1,1-trioctyl-1-methylphosphonium methylcarbonate; In hexane; for 16h; Molecular sieve; Reflux;

DOI:10.1039/c2cc34987f

Reference yield: 91.0%

benzaldehyde (100-52-7) + cyclohexanol (108-93-0) → benzoic acid cyclohexyl ester (2412-73-9)

Guidance literature:

With potassium cyanide; oxygen; In N,N-dimethyl-formamide; at 100 ℃; for 9h; chemoselective reaction;

Reference yield: 89.0%

benzoic acid ethyl ester (93-89-0,99341-95-4) + cyclohexanol (108-93-0) → benzoic acid cyclohexyl ester (2412-73-9)

Guidance literature:

With lithium hexamethyldisilazane; In neat (no solvent); at 0 - 20 ℃; for 3h;

DOI:10.1016/j.catcom.2020.106194

upstream raw materials:

Perbenzoic acid

chloroform

Cyclohexyl phenyl ketone

benzoyl chloride

Downstream raw materials:

trimethylsilyl benzoate

Cyclohexyl iodide

benzoic acid

benzoic acid 4-hydroxycyclohexyl ester