Cyclohexyl hexanoate

Base Information

• Chemical Name: Cyclohexyl hexanoate
• CAS No.: 6243-10-3
• Molecular Formula: C12H22O2
• Molecular Weight: 198.305
• Hs Code.: 2915900090
• European Community (EC) Number: 228-354-3
• NSC Number: 53960
• UNII: V3B77J8GNH
• DSSTox Substance ID: DTXSID20211474
• Nikkaji Number: J160.116D
• Wikidata: Q27291486
• Mol file: 6243-10-3.mol

Synonyms:Cyclohexyl hexanoate;6243-10-3;Cyclohexyl caproate;Hexanoic acid, cyclohexyl ester;V3B77J8GNH;Hexanoic acid cyclohexyl ester;NSC-53960;Cyclohexyl n-hexanoate;UNII-V3B77J8GNH;SCHEMBL163812;DTXSID20211474;NSC53960;EINECS 228-354-3;MFCD00046356;NSC 53960;AS-47929;AI3-06044;FT-0694924;F17023;Q27291486

Chemical Property of Cyclohexyl hexanoate

Chemical Property:

• Vapor Pressure: 0.008mmHg at 25°C
• Refractive Index: 1.493
• Boiling Point: 248.873 °C at 760 mmHg
• Flash Point: 96.004 °C
• PSA: 26.30000
• Density: 0.935 g/cm³
• LogP: 3.44260
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 198.161979940
• Heavy Atom Count: 14
• Complexity: 160

Purity/Quality:

99% ^*data from raw suppliers

CYCLOHEXYL HEXANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)OC1CCCCC1

Technology Process of Cyclohexyl hexanoate

There total 11 articles about Cyclohexyl hexanoate 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%

hexanoic acid (142-62-1) + cyclohexanol (108-93-0) → cyclohexyl hexanoate (6243-10-3)

Guidance literature:

With pyridine; <(chlorosulfinyloxy)methylene>dimethylammonium chloride; In dichloromethane; at 20 ℃; for 6h;

DOI:10.1081/SCC-120006474

Reference yield: 95.0%

n-hexyl caproate (6378-65-0) + cyclohexanol (108-93-0) → cyclohexyl hexanoate (6243-10-3)

Guidance literature:

With carbonylhydrido[6-(di-tert-butylphosphinomethylene)-2-(N,N-diethylaminomethyl)-1,6-dihydropyridine]ruthenium(II); In toluene; for 26h; Inert atmosphere; Reflux;

DOI:10.1002/adsc.201000663

Reference yield: 84.0%

Caproamide (628-02-4) + cyclohexanol (108-93-0) → cyclohexyl hexanoate (6243-10-3)

Guidance literature:

With scandium tris(trifluoromethanesulfonate); In octane; at 125 ℃; for 24h; Temperature; Catalytic behavior;

DOI:10.1016/j.tetlet.2014.10.124

upstream raw materials:

cyclohexanone

hexanoic acid

cyclohexanol

Hexanoyl chloride

Downstream raw materials:

hexan-1-ol

benzyl hexanoate

cyclohexanol

Refernces

• 1、 Atkinson, Benjamin N.,Williams, Jonathan M.J.. "Scandium triflate catalyzed ester synthesis using primary amides". supporting information. p. 6935 - 6938. Retrieved 2015/01/16.
• 2、 Srimani, Dipankar,Balaraman, Ekambaram,Gnanaprakasam, Boopathy,Ben-David, Yehoshoa,Milstein, David. "Ruthenium pincer-catalyzed cross-dehydrogenative coupling of primary alcohols with secondary alcohols under neutral conditions". supporting information. p. 2403 - 2406. Retrieved 2012/11/07.