Methyl heptanoate

Base Information

• Chemical Name: Methyl heptanoate
• CAS No.: 106-73-0
• Molecular Formula: C8H16 O2
• Molecular Weight: 144.214
• Hs Code.: 2915 90 70
• European Community (EC) Number: 203-428-8
• UNII: 1J543V5703
• DSSTox Substance ID: DTXSID3059345
• Nikkaji Number: J388C
• Wikidata: Q3133329
• Metabolomics Workbench ID: 44903
• Mol file: 106-73-0.mol

Synonyms:METHYL HEPTANOATE;106-73-0;Methyl enanthate;Heptanoic acid, methyl ester;Heptanoic acid methyl ester;Methyl heptoate;Methyl n-heptylate;Methyl oenanthylate;Methyl heptylate;Methyl n-heptanoate;Enanthic Acid Methyl Ester;FEMA No. 2705;Methyl heptylate (natural);EINECS 203-428-8;Heptanoic acid-methyl ester;BRN 1747147;Methyl ester of heptanoic acid;AI3-33581;UNII-1J543V5703;1J543V5703;MFCD00009537;methylheptanoat-;Heptanoic acid methyl;starbld0016644;SCHEMBL124702;DTXSID3059345;METHYL HEPTANOATE [FHFI];CHEBI:88620;FEMA 2705;Methyl heptanoate, >=99%, FG;BBL011469;LMFA07010961;STL146581;hexane-1-carboxylic acid methyl ester;Methyl heptanoate, analytical standard;AKOS005720979;LS-2929;HEPTANOIC ACID METHYL ESTER [MI];VS-02955;HY-141610;CS-0182587;FT-0628737;H0032;D90782;Methyl Heptanoate(Heptanoic Acid Methyl Ester);J-001637;Q63395892;6AA46CE6-9176-493D-9A85-B7B2DDA47CCE

Chemical Property of Methyl heptanoate

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 1.43mmHg at 25°C
• Melting Point: -56°C
• Refractive Index: n20/D 1.411(lit.)
• Boiling Point: 172-173ºC(lit.)
• Flash Point: 52 ºC
• PSA: 26.30000
• Density: 0.87
• LogP: 2.12980
• Storage Temp.: Store below +30°C.
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 89.3

Purity/Quality:

99% ^*data from raw suppliers

Methyl Heptanoate| ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CCCCCCC(=O)OC
• Description: Methyl heptanoate has a strong, almost fruity, orris-like odor with a currant-like flavor. Methyl heptanoate may be prepared by treating heptanoic acid with methyl alcohol in the presence of HCL or H2SO4.
• Uses: Heptanoic Acid Methyl Ester is an aroma and flavor constituent in MD2 pineapple variety (Ananas comosus [L.] Merr.) Methyl heptanoate may be used as an external standard for the extraction and quantification of aroma compounds in stratch matrices using gas chromatography technique.

Technology Process of Methyl heptanoate

There total 96 articles about Methyl heptanoate 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: 61.0%

methanol (67-56-1) + 5-hydroxymethyl-2-furfuraldehyde (67-47-0) + 1-hexene (592-41-6,25067-06-5) → methyl heptanoate (106-73-0) + levulinic acid methyl ester (624-45-3)

Guidance literature:

With methanesulfonic acid; palladium diacetate; 1,2-bis[di(t-butyl)phosphinomethyl]benzene; at 120 ℃; for 20h;

DOI:10.1016/j.apcata.2018.10.031

Reference yield: 50.5%

1-hexene (592-41-6,25067-06-5) → 3-hexene (592-47-2) + cis-2-hexene (7688-21-3) + trans-2-hexene (4050-45-7) + methyl heptanoate (106-73-0)

Guidance literature:

With carbon monoxide; In toluene; at 175 ℃; under 228000 Torr;

Reference yield: 50.5%

1-hexene (592-41-6,25067-06-5) + carbon monoxide (201230-82-2) → 3-hexene (592-47-2) + cis-2-hexene (7688-21-3) + trans-2-hexene (4050-45-7) + methyl heptanoate (106-73-0)

Guidance literature:

In toluene; at 175 ℃; under 300 Torr; Product distribution; Rate constant; other solvent, other temperature, other CO pressure;

upstream raw materials:

methyl diazoacetate

pentane

methanol

1-Heptyne

Downstream raw materials:

oenanthic acid

acrylic acid methyl ester

heptanal

(E)-multicolanic acid

Refernces

• 1、 Xia, Shi-Ping,Ding, Guang-Rong,Zhang, Rui,Han, Li-Jun,Xu, Bao-Hua,Zhang, Suo-Jiang. "Ruthenium complex immobilized on supported ionic-liquid-phase (SILP) for alkoxycarbonylation of olefins with CO2". . p. 3073 - 3080. Retrieved 2021.
• 2、 Tshabalala, Thandeka A.,Ojwach, Stephen O.. "Tuning the regioselectivity of (benzimidazolylmethyl)amine palladium(II) complexes in the methoxycarbonylation of hexenes and octenes". . p. 339 - 346. Retrieved 2018.
• 3、 El Amrani, Ikram,Atlamsani, Ahmed,Dakkach, Mohamed,Rodríguez, Montserrat,Romero, Isabel,Amthiou, Souad. "Efficient and selective oxidation of aldehydes with dioxygen catalysed by vanadium-containing heteropolyanions". . p. 888 - 895. Retrieved 2017.
• 4、 Orlinski, Ryszard,Stankiewicz, Tomasz. "VITAMIN B12 PHOTOELECTROCATALYSED (B12/PEC) SYNTHESIS OF 2-AMINOESTERS". . p. 1601 - 1602. Retrieved 1988.
• 5、 La Clair, James J.,Rodriguez, Abimael D.. "Isolation of the β-galactosphingolipid coniferoside using a tumor cell proteome reverse affinity protocol". . p. 6645 - 6653. Retrieved 2011.
• 6、 Stevens, Robert V.,Chapman, Kevin T.,Stubbs, Cheryl A.,Tam, Weyton W.,Albizati, Kim F.. "FURTHER STUDIES ON THE UTILITY OF SODIUM HYPOCHLORITE IN ORGANIC SYNTHESIS. SELECTIVE OXIDATION OF DIOLS AND DIRECT CONVERSION OF ALDEHYDES TO ESTERS". . p. 4647 - 4650. Retrieved 1982.
• 7、 Doering,Knox. "-". . p. 4947,4950. Retrieved 1956.
• 8、 Bredenkamp, Tyler,Holzapfel, Cedric. "Toward the development of efficient and stable Pd-catalysts for the methoxycarbonylation of medium chain alkenes". . p. 421 - 427. Retrieved 2016.
• 9、 Fagnoni, Maurizio,Mella, Mariella,Albini, Angelo. "Electron-Transfer-Photosensitized Conjugate Alkylation". . p. 4026 - 4033. Retrieved 1998.
• 10、 Zimmermann, Fran?ois,Meux, Eric,Mieloszynski, Jean-Luc,Lecuire, Jean-Marie,Oget, Nicolas. "Ruthenium catalysed oxidation without CCl4 of oleic acid, other monoenic fatty acids and alkenes". . p. 3201 - 3203. Retrieved 2005.