Octyl valerate

Base Information

• Chemical Name: Octyl valerate
• CAS No.: 5451-85-4
• Molecular Formula: C13H26 O2
• Molecular Weight: 214.348
• Hs Code.: 2915600000
• European Community (EC) Number: 226-687-9
• NSC Number: 21870
• UNII: 55H4EAM9WA
• DSSTox Substance ID: DTXSID00202926
• Nikkaji Number: J210.502K
• Wikidata: Q83076283
• Mol file: 5451-85-4.mol

Synonyms:Octyl valerate;Octyl pentanoate;5451-85-4;Pentanoic acid, octyl ester;Valeric acid, octyl ester;55H4EAM9WA;AI3-30577;EINECS 226-687-9;NSC-21870;Octyl pentanoate #;Valeric acid octyl ester;pentanoic acid octyl ester;UNII-55H4EAM9WA;SCHEMBL523278;DTXSID00202926;NSC21870;NSC 21870

Chemical Property of Octyl valerate

Chemical Property:

• Vapor Pressure: 0.0136mmHg at 25°C
• Melting Point: -42.3°C
• Refractive Index: 1.4273
• Boiling Point: 258.6°Cat760mmHg
• Flash Point: 109.6°C
• PSA: 26.30000
• Density: 0.869g/cm³
• LogP: 4.08030
• XLogP3: 4.8
• 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:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)CCCC

Technology Process of Octyl valerate

There total 5 articles about Octyl valerate 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: 97.2%

octanol (111-87-5) + valeric acid (109-52-4) → pentanoic acid octyl ester (5451-85-4)

Guidance literature:

With Rhizomucor miehei lipase; In n-heptane; at 40 ℃; for 24h; Enzymatic reaction;

Reference yield: 87.0%

pentanal (110-62-3) + octanol (111-87-5) → pentanoic acid octyl ester (5451-85-4)

Guidance literature:

With iodine; potassium carbonate; In tert-butyl alcohol; at 20 ℃; for 22h;

DOI:10.1016/j.tet.2005.03.097

Reference yield:

octanol (111-87-5) + methyl valerate (624-24-8) → pentanoic acid octyl ester (5451-85-4)

Guidance literature:

With di(n-butyl)tin oxide; at 100 ℃; for 1.5h; Sealed tube;

DOI:10.1002/ejoc.202000050

upstream raw materials:

octanol

valeric acid

pentanal

methyl valerate

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、 Divakar, Soundar. "Structure-function correlation in lipase catalysed esterification reactions of short and medium carbon chain length alcohols and acids". . p. 1919 - 1922. Retrieved 2007/10/03.