Cyclohexyl butyrate

Base Information

• Chemical Name: Cyclohexyl butyrate
• CAS No.: 1551-44-6
• Molecular Formula: C10H18 O2
• Molecular Weight: 170.252
• European Community (EC) Number: 216-290-9
• NSC Number: 53950
• UNII: FHH53Z3I16
• DSSTox Substance ID: DTXSID8061769
• Nikkaji Number: J1.241F
• Wikidata: Q27277990
• Metabolomics Workbench ID: 46535
• Mol file: 1551-44-6.mol

Synonyms:Cyclohexyl butyrate;Cyclohexyl butanoate;1551-44-6;Butanoic acid, cyclohexyl ester;Cyclohexanyl butyrate;Butyric acid, cyclohexyl ester;Cyclohexyl n-butyrate;FEMA No. 2351;Butyric Acid Cyclohexyl Ester;CCRIS 6553;n-Butyric acid cyclohexyl ester;Cyclohexanol butanoate;EINECS 216-290-9;NSC 53950;BRN 2083414;UNII-FHH53Z3I16;AI3-06059;FHH53Z3I16;NSC-53950;4-06-00-00037 (Beilstein Handbook Reference);CYCLOHEXYL-N-BUTYRATE;MFCD00046354;Butyric acid cyclohexyl;SCHEMBL397795;DTXSID8061769;FEMA 2351;VZHUBBUZNIULNM-UHFFFAOYSA-;CHEBI:180203;CYCLOHEXYL BUTYRATE [FHFI];Cyclohexyl butyrate, >=98%, FG;BAA55144;NSC53950;LMFA07010824;BUTANOIC ACID CYCLOHEXYL ESTER;AKOS005207196;AS-60720;LS-47936;B0758;CS-0187347;FT-0624203;D88681;Q27277990

Chemical Property of Cyclohexyl butyrate

Chemical Property:

• Vapor Pressure: 0.152mmHg at 25°C
• Refractive Index: n20/D 1.4425(lit.)
• Boiling Point: 214.9°Cat760mmHg
• Flash Point: 78°C
• PSA: 26.30000
• Density: 0.94g/cm³
• LogP: 2.66240
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 170.130679813
• Heavy Atom Count: 12
• Complexity: 137

Purity/Quality:

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

Cyclohexyl Butyrate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCC(=O)OC1CCCCC1
• Uses: Cyclohexyl Butyrate is a synthetic flavoring agent that is a stable, colorless liquid of fruity odor. it should be stored in glass, tin, or resin-lined containers. it is used in pineapple, apricot, banana, and berry flavor with applications in beverages, ice cream, and candy at 4–9 ppm.

Technology Process of Cyclohexyl butyrate

There total 17 articles about Cyclohexyl butyrate 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: 92.0%

butyl butyrate (109-21-7) + cyclohexanol (108-93-0) → cyclohexyl butyrate (1551-44-6)

Guidance literature:

With carbonylhydrido[6-(di-tert-butylphosphinomethylene)-2-(N,N-diethylaminomethyl)-1,6-dihydropyridine]ruthenium(II); In toluene; for 34h; Inert atmosphere; Reflux;

DOI:10.1002/adsc.201000663

Reference yield: 92.0%

(2E)-2-butenoic acid, cyclohexyl ester (31416-78-1) → cyclohexyl butyrate (1551-44-6)

Guidance literature:

With samarium(II) iodide tetrahydrofuran; N,N-dimethyl acetamide; tert-butyl alcohol; In tetrahydrofuran; for 0.0333333h; Ambient temperature;

DOI:10.1246/cl.1991.2117

Reference yield: 71.0%

butyraldehyde (123-72-8) + cyclohexanol (108-93-0) → cyclohexyl butyrate (1551-44-6)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; bromine; sodium hydrogencarbonate; In dichloromethane; water;

DOI:10.1016/0040-4039(90)80204-Y

upstream raw materials:

phenyl butanoate

cyclohexene

butyric acid

cyclohexanol

Downstream raw materials:

cyclohexanol

butyric acid

Refernces

• 1、 Zheng, Guocai,Li, Xinzhong. "Consecutive addition esterification and hydrolysis of cyclic olefins catalyzed by multi-SO3H functionalized multi heteropolyanion-based ionic hybrids undersolvent-free conditions". . p. 933 - 941. Retrieved 2019/03/17.
• 2、 Badgujar, Kirtikumar C.,Bhanage, Bhalchandra M.. "Solvent stability study with thermodynamic analysis and superior biocatalytic activity of Burkholderia cepacia lipase immobilized on biocompatible hybrid matrix of poly(vinyl alcohol) and hypromellose". . p. 14808 - 14819. Retrieved 2015/02/19.