Octyl hexanoate

Base Information

• Chemical Name: Octyl hexanoate
• CAS No.: 4887-30-3
• Molecular Formula: C14H28O2
• Molecular Weight: 228.375
• European Community (EC) Number: 225-499-4
• NSC Number: 53816
• UNII: 19B54293W4
• DSSTox Substance ID: DTXSID40197620
• Nikkaji Number: J115.076F
• Wikidata: Q27252089
• Metabolomics Workbench ID: 4084
• Mol file: 4887-30-3.mol

Synonyms:Octyl hexanoate;4887-30-3;n-OCTYL CAPROATE;OCTYL CAPROATE;Hexanoic acid, octyl ester;UNII-19B54293W4;EINECS 225-499-4;NSC-53816;AI3-06038;19B54293W4;WE(8:0/6:0);Hexanoate octyle;n-octyl hexanoate;Octyl hexanoate #;hexanoic acid octyl ester;1-OCTYL HEXANOATE;SCHEMBL333399;DTXSID40197620;CHEBI:179787;NSC53816;LMFA07010439;NSC 53816;Q27252089

Chemical Property of Octyl hexanoate

Chemical Property:

• Vapor Pressure: 0.00532mmHg at 25°C
• Melting Point: -28°C
• Refractive Index: 1.435
• Boiling Point: 274.7 °C at 760 mmHg
• Flash Point: 120 °C
• PSA: 26.30000
• Density: 0.867 g/cm³
• LogP: 4.47040
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 228.208930132
• Heavy Atom Count: 16
• Complexity: 155

Purity/Quality:

99%, ^*data from raw suppliers

OCTYL CAPROATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)CCCCC

Technology Process of Octyl hexanoate

There total 17 articles about Octyl 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%

octanol (111-87-5) + vinyl caproate (3050-69-9) → n-octyl hexanoate (4887-30-3)

Guidance literature:

With Cp*2Sm(THF)2; In toluene; Ambient temperature; further reagent: SmI₂;

DOI:10.1021/jo952168m

Reference yield: 99.0%

octanol (111-87-5) + n-hexanoic anhydride (2051-49-2) → n-octyl hexanoate (4887-30-3)

Guidance literature:

With magnesium(II) perchlorate; at 20 ℃; for 2h;

Reference yield: 93.0%

octanol (111-87-5) + hexanoic acid (142-62-1) → n-octyl hexanoate (4887-30-3)

Guidance literature:

With dmap; triphenylphosphine; iodosodilactone; In chloroform; for 3h; Reflux;

DOI:10.1021/ol301085v

upstream raw materials:

5-Oxo-hexanoic acid octyl ester

octyl nitrite

hexanal

octanol

Refernces

• 1、 Meguerdichian, Andrew G.,Shirazi-Amin, Alireza,Moharreri, Ehsan,Achola, Laura A.,Murphy, Steven C.,Macharia, John,Zhong, Wei,Jafari, Tahereh,Suib, Steven L.. "Synthesis of Large Mesoporous-Macroporous and High Pore Volume, Mixed Crystallographic Phase Manganese Oxide, Mn2O3/Mn3O4 Sponge". . p. 6946 - 6956. Retrieved 2018/06/22.
• 2、 Atkinson, Benjamin N.,Williams, Jonathan M.J.. "Scandium triflate catalyzed ester synthesis using primary amides". supporting information. p. 6935 - 6938. Retrieved 2015/01/16.