Methyl octanoate

Base Information

• Chemical Name: Methyl octanoate
• CAS No.: 111-11-5
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• Hs Code.: H3(CH2)6COOCH3 & CH3(CH2)8COOCH3 MOL WT.
• European Community (EC) Number: 203-835-0
• NSC Number: 3710
• UN Number: 1993
• UNII: 7MO740X6QL
• DSSTox Substance ID: DTXSID2026864
• Nikkaji Number: J1.983F
• Wikidata: Q3348789
• Metabolomics Workbench ID: 4091
• ChEMBL ID: CHEMBL3183908
• Mol file: 111-11-5.mol

Synonyms:methyl octanoate

Chemical Property of Methyl octanoate

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 1.33 hPa (34.2 °C)
• Melting Point: -40 °C
• Refractive Index: n20/D 1.418
• Boiling Point: 191.1 °C at 760 mmHg
• Flash Point: 72.8 °C
• PSA: 26.30000
• Density: 0.876 g/cm³
• LogP: 2.51990
• Storage Temp.: −20°C
• Solubility.: water: insoluble
• Water Solubility.: Insoluble in water.
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 99.7
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Methyl octanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Esters, Other
• Canonical SMILES: CCCCCCCC(=O)OC
• Description: Methyl octanoate has a powerful, winey, fruity, and orange-like odor with an oily, somewhat orange taste. Prepared from coconut fatty acids by alcoholysis in the presence of gaseous HCL. Octanoic acid methyl ester is a fatty acid methyl ester that has been found in biodiesels made from the transesterification of beef tallow, soybean oil, and babassu oil blends. It is an aromatic volatile compound in cantaloupe, galia, and honeydew melons.
• Uses: Methyl octanoate can be used as: A reactant to prepare C7 and C8 hydrocarbons by catalytic decarboxylation/decarbonylation reactions in the presence of Pt/Al2O3 catalyst.A component of biodiesel ?bioethanol surrogate fuel model to study its kinetics of oxidation. Intermediate for caprylic acid detergents, emulsifiers, wetting agents, stabilizers, resins, lubricants, plasticizers, flavoring. Methyl octanoate-ethanol mixtures constitute the biodiesel-bioethanol surrogate fuel and kinetics of its oxidation has been studied experimentally in a jet-stirred reactor. Deoxygenation of methyl octanoate over alumina-supported Pt has been studied in both the vapor phase in a flow reactor and in the liquid phase in a semi-batch reactor. It is also used to make other chemicals.

Technology Process of Methyl octanoate

There total 98 articles about Methyl 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: 99.0%

methanol (67-56-1) + Octanoic acid (124-07-2) → methyl octanate (111-11-5)

Guidance literature:

polyaniline sulfate; at 70 ℃; for 24h;

Reference yield: 98.0%

methanol (67-56-1) + tricaprilin (538-23-8) → methyl octanate (111-11-5) + glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0)

Guidance literature:

With C₁₁H₁₂N₂Pol; In tetrahydrofuran; at 20 ℃; for 1h; Time; Concentration;

DOI:10.1016/j.tet.2016.03.075

Reference yield: 98.0%

methanol (67-56-1) + octanoic acid ethyl ester (106-32-1) → methyl octanate (111-11-5)

Guidance literature:

scandium tris(trifluoromethanesulfonate); at 64 ℃; for 8h;

DOI:10.1055/s-2007-967936

upstream raw materials:

diazomethane

Octanoic acid

methanol

tetramethylorthosilicate

Downstream raw materials:

furfuryl octanoate

1,1-diphenyl-1-octene

1-methylethyl octanoate

undecan-2-ol

Refernces

• 1、 Mannel, David S.,King, Jesaiah,Preger, Yuliya,Ahmed, Maaz S.,Root, Thatcher W.,Stahl, Shannon S.. "Mechanistic Insights into Aerobic Oxidative Methyl Esterification of Primary Alcohols with Heterogeneous PdBiTe Catalysts". . p. 1038 - 1047. Retrieved 2018.
• 2、 Legostaeva, Yu. V.,Garifullina,Nazarov,Ishmuratova,Ishmuratov, G. Yu.. "Hydroxylamine Reactions with Peroxide Products of Alkenes Ozonolysis". . p. 1122 - 1126. Retrieved 2018.
• 3、 Wan, Xiaoyue,Deng, Weiping,Zhang, Qinghong,Wang, Ye. "Magnesia-supported gold nanoparticles as efficient catalysts for oxidative esterification of aldehydes or alcohols with methanol to methyl esters". . p. 147 - 154. Retrieved 2014.
• 4、 Schulz, Stefan,Arsene, Cristian,Tauber, Marianne,McNeil, Jeremy N.. "Composition of lipids from sunflower pollen (Helianthus annuus)". . p. 325 - 336. Retrieved 2000.
• 5、 Myasoedova, Yu. V.,Garifullina,Nurieva,Ishmuratov, G. Yu.. "Hydrazides of Organic Acids in the Transformations of the Peroxide Products of Non-1-ene Ozonolysis". . p. 1712 - 1715. Retrieved 2019.
• 6、 Dhainaut, Jeremy,Dacquin, Jean-Philippe,Lee, Adam F.,Wilson, Karen. "Hierarchical macroporous-mesoporous SBA-15 sulfonic acid catalysts for biodiesel synthesis". . p. 296 - 303. Retrieved 2010.
• 7、 Chiba, Toshiro,Okimoto, Mitsuhiro,Nagai, Hiroshi,Takata, Yoshiyuki. "Electrooxidative Conversion of Aldehydes into Methyl Carboxylates". . p. 335 - 336. Retrieved 1982.
• 8、 Asadi, Mousa,Hooper, Joel F.,Lupton, David W.. "Biodiesel synthesis using integrated acid and base catalysis in continuous flow". . p. 3729 - 3733. Retrieved 2016.
• 9、 Briand, Glen G.,Decken, Andreas,Shannon, Whitney E.M.M.,Trevors, Eric E.. "Synthesis, structural characterization, and reactivity of (thiolato)bismuth complexes as potential water-tolerant Lewis acid catalysts". . p. 561 - 569. Retrieved 2018.
• 10、 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 2016.