Ethyl 3-methylpentanoate

Base Information

• Chemical Name: Ethyl 3-methylpentanoate
• CAS No.: 5870-68-8
• Molecular Formula: C8H16O2
• Molecular Weight: 144.214
• Hs Code.: 2915900090
• European Community (EC) Number: 227-524-4
• UNII: 0D51CRF76E
• DSSTox Substance ID: DTXSID00863637
• Nikkaji Number: J101.334C
• Wikidata: Q27236633
• Metabolomics Workbench ID: 46437
• Mol file: 5870-68-8.mol

Synonyms:Ethyl 3-methylpentanoate;Ethyl 3-methylvalerate;5870-68-8;Pentanoic acid, 3-methyl-, ethyl ester;Ethyl beta-methylvalerate;Valeric acid, 3-methyl-, ethyl ester;FEMA No. 3679;UNII-0D51CRF76E;0D51CRF76E;3-Methylvaleric Acid Ethyl Ester;EINECS 227-524-4;Ethyl .beta.-methylvalerate;3-Methylpentanoic acid, ethyl ester;ETHYL3-METHYLPENTANOATE;ethyl 3-methyl valerate;ethyl 3-methyl pentanoate;Ethyl beta -methylvalerate;SCHEMBL1456349;FEMA 3679;DTXSID00863637;CHEBI:179931;Ethyl (+/-)-3-methylpentanoate;3-Methylpentanoic Acid Ethyl Ester;LMFA07010864;MFCD00041390;AKOS015841693;CS-W016385;HY-W015669;ETHYL 3-METHYLPENTANOATE [FHFI];(+/-)-ETHYL 3-METHYLPENTANOATE;E0803;FT-0616196;D78451;Q27236633

Chemical Property of Ethyl 3-methylpentanoate

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 2.91mmHg at 25°C
• Refractive Index: 1.4070
• 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: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 99.4

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 3-Methylvalerate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R10:Flammable.
• Hazard Codes: R10:Flammable.
• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)CC(=O)OCC

Technology Process of Ethyl 3-methylpentanoate

There total 7 articles about Ethyl 3-methylpentanoate 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:

ethylmagnesium bromide (925-90-6) + ethyl (E)-crotonate (623-70-1) → ethyl 3-methylpentanoate (5870-68-8)

Guidance literature:

With copper(l) iodide; In diethyl ether; at 0 ℃;

DOI:10.1002/anie.200500317

Reference yield:

→ ethyl 3-methylpentanoate (5870-68-8)

Guidance literature:

With nickel; under 66195.7 Torr; Hydrogenation;

DOI:10.1021/ja01158a040

Reference yield:

diazoacetic acid ethyl ester (623-73-4) + n-butane (106-97-8,9003-29-6,9021-92-5) → Ethyl hexanoate (123-66-0) + ethyl 3-methylpentanoate (5870-68-8)

Guidance literature:

With C₃₁H₉AgBF₂₇N₆O; at 0 - 40 ℃; for 4h; under 190013 Torr; Overall yield = 85 %; Supercritical conditions; Sonication;

DOI:10.1002/chem.201403217

upstream raw materials:

ethylmagnesium bromide

ethyl (E)-crotonate

diazoacetic acid ethyl ester

n-butane

Downstream raw materials:

3-methyl-1-pentanol

(2R,3R)-2-Hydroxy-3-methyl-pentanoic acid ethyl ester

(2S^*,3R^*)-2-hydroxy-3-methylpentanoic acid ethyl ester

2-methylpentanamide

Refernces

• 1、 Lopez, Fernando,Harutyunyan, Syuzanna R.,Meetsma, Auke,Minnaard, Adriaan J.,Feringa, Ben L.. "Copper-catalyzed enantioselective conjugate addition of Grignard reagents to α,β-unsaturated esters". . p. 2752 - 2756. Retrieved 2007/10/03.