Cyclohexyl pentanoate

Base Information

• Chemical Name: Cyclohexyl pentanoate
• CAS No.: 1551-43-5
• Molecular Formula: C11H20O2
• Molecular Weight: 184.279
• Hs Code.: 2915600000
• European Community (EC) Number: 216-289-3
• NSC Number: 53957
• DSSTox Substance ID: DTXSID10165811
• Nikkaji Number: J160.115F
• Wikidata: Q63396281
• Metabolomics Workbench ID: 46537
• Mol file: 1551-43-5.mol

Synonyms:Cyclohexyl valerate;Cyclohexyl pentanoate;1551-43-5;Pentanoic acid, cyclohexyl ester;Cyclohexylvalerate;Cyclohexyl n-valerate;1-Cyclohexyl pentanoate;EINECS 216-289-3;AI3-06061;Valeric acid cyclohexyl ester;Pentanoic acid,cyclohexyl ester;Cyclohexyl pentanoate #;pentanoic acid cyclohexyl ester;SCHEMBL1177076;DTXSID10165811;CHEBI:171840;NSC53957;LMFA07010825;MFCD00046355;NSC 53957;NSC-53957;s11859;BS-18928;FT-0633658;Q63396281

Chemical Property of Cyclohexyl pentanoate

Chemical Property:

• Appearance/Colour: Colorless liquid
• Vapor Pressure: 0.0599mmHg at 25°C
• Refractive Index: 1.451
• Boiling Point: 232.2 °C at 760 mmHg
• Flash Point: 87.1 °C
• PSA: 26.30000
• Density: 0.94 g/cm³
• LogP: 3.05250
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 184.146329876
• Heavy Atom Count: 13
• Complexity: 148

Purity/Quality:

99% ^*data from raw suppliers

CYCLOHEXYL VALERATE 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)OC1CCCCC1

Technology Process of Cyclohexyl pentanoate

There total 9 articles about Cyclohexyl pentanoate 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: 93.0%

n-pentyl n-pentanoate (2173-56-0) + cyclohexanol (108-93-0) → cyclohexyl pentanoate (1551-43-5)

Guidance literature:

With carbonylhydrido[6-(di-tert-butylphosphinomethylene)-2-(N,N-diethylaminomethyl)-1,6-dihydropyridine]ruthenium(II); In toluene; for 36h; Inert atmosphere; Reflux;

DOI:10.1002/adsc.201000663

Reference yield:

levulinic acid (123-76-2) + cyclohexanol (108-93-0) → cyclohexyl pentanoate (1551-43-5)

Guidance literature:

levulinic acid; With 5% Ru/C; cerium (III) trifluoromethanesulfonate; hydrogen; In octane; at 250 ℃; for 8h; under 750.075 Torr;

cyclohexanol; at 120 ℃; for 10h; Reagent/catalyst; Temperature;

Reference yield:

cyclohexanol (108-93-0) + valeric acid (109-52-4) → cyclohexyl pentanoate (1551-43-5)

Guidance literature:

With pyridine; 2,4,6-trinitrochlorobenzene; In dichloromethane; for 25h; Ambient temperature;

DOI:10.1246/bcsj.54.1470

upstream raw materials:

n-valeryl chloride

cyclohexanol

valeric acid

formic-valeric anhydride

Refernces

• 1、 Zaitsau, Dzmitry H.,Verevkin, Sergey P.,Paulechka, Yauheni U.,Kabo, Gennady J.,Viktor M. Sevruk. "Comprehensive Study of vapor Pressures and Enthalpies of Vaporization of Cyclohexyl Esters". . p. 1393 - 1400. Retrieved 2003.
• 2、 -. "A levulinic acid by the method of preparation valeric acid and pentanoate (by machine translation)". Paragraph 0061-0063; 0070-0072. . Retrieved 2017/08/30.
• 3、 Gnanaprakasam, Boopathy,Ben-David, Yehoshoa,Milstein, David. "Ruthenium pincer-catalyzed acylation of alcohols using esters with liberation of hydrogen under neutral conditions". supporting information; experimental part. p. 3169 - 3173. Retrieved 2011/02/23.