Pentyl octanoate

Base Information

• Chemical Name: Pentyl octanoate
• CAS No.: 638-25-5
• Molecular Formula: C13H26 O2
• Molecular Weight: 214.348
• European Community (EC) Number: 211-328-0
• NSC Number: 23940
• UNII: 1KWP15429R
• DSSTox Substance ID: DTXSID5060932
• Nikkaji Number: J95.693G
• Wikidata: Q27252552
• Metabolomics Workbench ID: 47274
• Mol file: 638-25-5.mol

Synonyms:Pentyl octanoate;Amyl octanoate;638-25-5;Amyl caprylate;Amyl n-Octanoate;OCTANOIC ACID, PENTYL ESTER;Amyl octylate;Amyl octoate;Pentyl octylate;n-Caprylic acid n-amyl ester;N-Amyl octanoate;N-Amyl n-octanoate;FEMA No. 2079;Fema2079;UNII-1KWP15429R;1KWP15429R;EINECS 211-328-0;NSC 23940;NSC-23940;AI3-24295;Pentyl n-Octanoate;n-Octanoic Acid Amyl Ester;MFCD00048919;starbld0009577;Caprylic acid amyl ester;Octanoic acid,pentylester;octanoic acid pentyl ester;AMYL OCTANOATE [FCC];AMYL OCTANOATE [FHFI];SCHEMBL333103;DTXSID5060932;FEMA 2079;CHEBI:165637;N-Amyl octanoate, >=98%, FG;NSC23940;LMFA07010992;AKOS024438013;HY-W127548;AS-75578;CS-0185773;FT-0622372;O0028;E79203;Q27252552

Chemical Property of Pentyl octanoate

Chemical Property:

• Vapor Pressure: 0.0136mmHg at 25°C
• Melting Point: -34.8°C
• Refractive Index: n20/D 1.4270(lit.)
• Boiling Point: 260°C(lit.)
• Flash Point: >230°F
• PSA: 26.30000
• Density: 0.86g/mLat 25°C(lit.)
• LogP: 4.08030
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 214.193280068
• Heavy Atom Count: 15
• Complexity: 144

Purity/Quality:

98% ^*data from raw suppliers

Amyl n-Octanoate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCC(=O)OCCCCC

Technology Process of Pentyl octanoate

There total 6 articles about Pentyl octanoate 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: 86.0%

pentan-1-ol (71-41-0) + Octanoic acid (124-07-2) → 1-amyl caprylate (638-25-5)

Guidance literature:

With diphenyl hydrogen phosphate; In toluene; at 125 ℃; for 7h; Inert atmosphere;

Reference yield: 73.0%

n-pentyl formate (638-49-3) + Octanoic acid (124-07-2) → 1-amyl caprylate (638-25-5)

Guidance literature:

With tert.-butylhydroperoxide; copper(II) bis(trifluoromethanesulfonate); In 1,2-dichloro-ethane; at 130 ℃; for 12h; Sealed tube;

DOI:10.1039/c4ob00193a

Reference yield: 31.0%

pentan-1-ol (71-41-0) + Octanal (124-13-0) → 1-amyl caprylate (638-25-5)

Guidance literature:

With 5 wt% Pd nanoparticles loaded on phosphate anion exchanged [Mg₆Al₂(OH)₁₆]CO₃*xH₂O; air; at 60 ℃; for 16h; under 760.051 Torr; Irradiation;

DOI:10.1039/c6cc05186c

upstream raw materials:

pentan-1-ol

Octanoic acid

n-pentyl formate

octanoyl bromide

Refernces

• 1、 Izrael ?ivkovi?, Lidija T.,Gop?evi?, Kristina R.,Karad?i?, Ivanka M.,?ivkovi?, Ljiljana S.,Be?koski, Vladimir P.,Joki?, Bojan M.,Radosavljevi?, Dragoslav S.. "The Candida rugosa lipase adsorbed onto titania as nano biocatalyst with improved thermostability and reuse potential in aqueous and organic media". . p. S533 - S542. Retrieved 2019/03/23.
• 2、 Tana, Tana,Guo, Xiao-Wei,Xiao, Qi,Huang, Yiming,Sarina, Sarina,Christopher, Phillip,Jia, Jianfeng,Wu, Haishun,Zhu, Huaiyong. "Non-plasmonic metal nanoparticles as visible light photocatalysts for the selective oxidation of aliphatic alcohols with molecular oxygen at near ambient conditions". . p. 11567 - 11570. Retrieved 2016/10/03.