ETHYL 4-METHYLVALERATE

Base Information

• Chemical Name: ETHYL 4-METHYLVALERATE
• CAS No.: 25415-67-2
• Molecular Formula: C8H16O2
• Molecular Weight: 144.214
• Hs Code.: 2915900090
• European Community (EC) Number: 246-955-9
• UNII: DZX6U00Q87
• DSSTox Substance ID: DTXSID6067094
• Nikkaji Number: J43.448E
• Wikidata: Q27161641
• Metabolomics Workbench ID: 45385
• Mol file: 25415-67-2.mol

Synonyms:Valericacid, 4-methyl-, ethyl ester (6CI,7CI,8CI);Ethyl 4-methylpentanoate;Ethyl 4-methylvalerate;Ethyl isocaproate;Ethyl isohexanoate;

Chemical Property of ETHYL 4-METHYLVALERATE

Chemical Property:

• Appearance/Colour: Colorless clear liquid
• Vapor Pressure: 2.91mmHg at 25°C
• Melting Point: -67°C (estimate)
• Refractive Index: n20/D 1.406
• Boiling Point: 156.3 °C at 760 mmHg
• Flash Point: 46.7 °C
• PSA: 26.30000
• Density: 0.876 g/cm³
• LogP: 1.98570
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 97.4

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-MethylvalericAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Statements: 10

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)CCC(C)C

Technology Process of ETHYL 4-METHYLVALERATE

There total 16 articles about ETHYL 4-METHYLVALERATE 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: 90.0%

2-iodo-propane (75-30-9) + ethyl acrylate (140-88-5,9003-32-1) → ethyl isocaproate (25415-67-2)

Guidance literature:

With water; sodium chloride; In acetonitrile; pH=2; Electrochemical reaction; Green chemistry;

DOI:10.1039/d0sc01694b

Reference yield: 86.0%

ethyl 4-methyl-4-nitro-pentanoate (23102-02-5) → ethyl isocaproate (25415-67-2)

Guidance literature:

With tri-n-butyl-tin hydride; tin(IV) chloride; In dichloromethane;

DOI:10.1016/S0040-4039(00)96100-8

Reference yield: 63.0%

ethyl 4-methylpent-2-enoate (2351-97-5) → ethyl isocaproate (25415-67-2)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol;

DOI:10.1039/c8cc00888d

upstream raw materials:

isocapronitrile

ethanol

4-Methylpentanoic acid

(3-methylbutyl)magnesium bromide

Downstream raw materials:

4-Methyl-1-pentanol

5-Methyl-1-((R)-toluene-4-sulfinyl)-hexan-2-one

ethyl 2-benzyl-4-methyl-pentanoate

ethyl 2-(4-bromophenylacetyl)-4-methyl-3-oxopentanoate

Refernces

• 1、 Barysevich, Maryia V.,Kazlova, Volha V.,Kukel, Aliaksandr G.,Liubina, Aliaksandra I.,Hurski, Alaksiej L.,Zhabinskii, Vladimir N.,Khripach, Vladimir A.. "Stereoselective synthesis of α-methyl and α-alkyl ketones from esters and alkenes: Via cyclopropanol intermediates". supporting information. p. 2800 - 2803. Retrieved 2018/03/21.
• 2、 Fuentes, M. Angeles,Olmos, Andrea,Caballero, Ana,Perez, Pedro J.,Munoz, Bianca K.,Jacob, Kane,Etienne, Michel,Gonzalez-Nunez, M. Elena,Mello, Rossella,Asensio, Gregorio. "Catalytic functionalization of methane and light alkanes in supercritical carbon dioxide". supporting information. p. 11013 - 11018,6. Retrieved 2015/01/07.