Butyl hexanoate

Base Information

• Chemical Name: Butyl hexanoate
• CAS No.: 626-82-4
• Molecular Formula: C10H20O2
• Molecular Weight: 172.268
• Hs Code.: 29156000
• European Community (EC) Number: 210-964-6
• NSC Number: 4022
• UNII: EBK588Q27T
• DSSTox Substance ID: DTXSID8060824
• Nikkaji Number: J510J
• Wikidata: Q3135039
• Metabolomics Workbench ID: 4081
• Mol file: 626-82-4.mol

Synonyms:butyl caproate;butyl caprylate

Chemical Property of Butyl hexanoate

Chemical Property:

• Vapor Pressure: 0.233mmHg at 25°C
• Melting Point: -64.3°C
• Refractive Index: 1.416
• Boiling Point: 206.774 °C at 760 mmHg
• Flash Point: 81.111 °C
• PSA: 26.30000
• Density: 0.874 g/cm³
• LogP: 2.91000
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 110

Purity/Quality:

99% ^*data from raw suppliers

Butyl hexanoate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)OCCCC
• Uses: Butyl Hexanoate is used in preparation of low viscosity and high flammability ester synthetic oil.

Technology Process of Butyl hexanoate

There total 20 articles about Butyl 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: 99.0%

(E)-butyl 2-hexenoate (54411-16-4,13416-74-5) → butyl hexanoate (626-82-4)

Guidance literature:

With Triethoxysilane; water; propynoic acid methyl ester; palladium diacetate; In tetrahydrofuran; Ambient temperature;

DOI:10.1021/jo00298a013

Reference yield: 91.0%

hexanal (66-25-1) + butan-1-ol (71-36-3) → butyl hexanoate (626-82-4)

Guidance literature:

With tert.-butylhydroperoxide; indium(III) bromide; copper(II) perchlorate; at 100 ℃; for 16h;

DOI:10.1016/j.tetlet.2006.11.169

Reference yield: 84.0%

hexanoic acid (142-62-1) + butan-1-ol (71-36-3) → butyl hexanoate (626-82-4)

Guidance literature:

With chloro-trimethyl-silane; In diethyl ether; for 3h; Heating;

upstream raw materials:

dibutyl hydrogen phosphite

hexanoic acid

butan-1-ol

1-bromo-butane

Downstream raw materials:

(Z)-hexanoic acid 3-hexenyl ester

hexan-1-ol

Refernces

• 1、 Villoria-del-álamo, Beatriz,Rojas-Buzo, Sergio,García-García, Pilar,Corma, Avelino. "Zr-MOF-808 as Catalyst for Amide Esterification". supporting information. p. 4588 - 4598. Retrieved 2020/12/25.
• 2、 Mannion, David T.,Furey, Ambrose,Kilcawley, Kieran N.. "Development and Validation of a Novel Free Fatty Acid Butyl Ester Gas Chromatography Method for the Determination of Free Fatty Acids in Dairy Products". . p. 499 - 506. Retrieved 2019/01/08.