Ethyl 4-methylhexanoate

Base Information

• Chemical Name: Ethyl 4-methylhexanoate
• CAS No.: 1561-10-0
• Molecular Formula: C9H18 O2
• Molecular Weight: 158.241
• Hs Code.: 2915900090
• European Community (EC) Number: 216-335-2
• DSSTox Substance ID: DTXSID20870888
• Nikkaji Number: J206.793E
• Mol file: 1561-10-0.mol

Synonyms:Ethyl 4-methylhexanoate;1561-10-0;Hexanoic acid, 4-methyl-, ethyl ester;EINECS 216-335-2;SCHEMBL8410329;DTXSID20870888;4-Methylhexanoic acid ethyl ester;AKOS006279106

Chemical Property of Ethyl 4-methylhexanoate

Chemical Property:

• Vapor Pressure: 0.915mmHg at 25°C
• Melting Point: -66.1°C (estimate)
• Refractive Index: 1.4051
• Boiling Point: 180°Cat760mmHg
• Flash Point: 59.4°C
• PSA: 26.30000
• Density: 0.874g/cm³
• LogP: 2.37580
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 110

Purity/Quality:

99% ^*data from raw suppliers

ETHYL 4-METHYLHEXANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)CCC(=O)OCC

Technology Process of Ethyl 4-methylhexanoate

There total 8 articles about Ethyl 4-methylhexanoate 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: 17.0%

diazoacetic acid ethyl ester (623-73-4) + methylbutane (78-78-4) → 4-methyl-hexanoic acid ethyl ester (1561-10-0) + ethyl isoamylacetate (10236-10-9) + 3,3-dimethyl-valeric acid ethyl ester (80246-75-9) + ethyl 3,4-dimethylpentanoate (6570-83-8) + C11H20O4 + C11H20O4

Guidance literature:

With C₁₅HBBr₃F₁₈N₆^(1-)*Ag⁽¹⁺⁾*C₄H₈O; In water; at 20 ℃; regioselective reaction;

DOI:10.1021/acscatal.6b03669

Reference yield:

diazoacetic acid ethyl ester (623-73-4) + methylbutane (78-78-4) → 4-methyl-hexanoic acid ethyl ester (1561-10-0) + ethyl isoamylacetate (10236-10-9) + 3,3-dimethyl-valeric acid ethyl ester (80246-75-9) + ethyl 3,4-dimethylpentanoate (6570-83-8)

Guidance literature:

With carbon dioxide; (hydrotris{[3,5-bis(trifluoromethyl)-4-bromo]pyrazol-1-yl}borate)Cu(NCMe); at 40 ℃; for 8h; under 76005.1 Torr; Reagent/catalyst; regioselective reaction; Schlenk technique; Supercritical conditions;

DOI:10.1002/cctc.201500610

Reference yield:

s-butylmagnesium chloride (15366-08-2,79722-38-6) + ethyl acrylate (140-88-5,9003-32-1) → 4-methyl-hexanoic acid ethyl ester (1561-10-0)

Guidance literature:

With copper(l) chloride; In tetrahydrofuran;

DOI:10.1002/anie.201807448

upstream raw materials:

ethanol

4-methylhexanoic acid

s-butyl bromide

ethyl acrylate