Butyl 2-methylbutyrate

Base Information

• Chemical Name: Butyl 2-methylbutyrate
• CAS No.: 15706-73-7
• Deprecated CAS: 144831-53-8
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• European Community (EC) Number: 239-798-2
• UNII: W313K2V7PG
• DSSTox Substance ID: DTXSID4047046
• Nikkaji Number: J183.080E
• Wikidata: Q27161059
• Metabolomics Workbench ID: 4152
• ChEMBL ID: CHEMBL3186269
• Mol file: 15706-73-7.mol

Synonyms:Butyl 2-methylbutyrate;Butyl 2-methylbutanoate;15706-73-7;Butanoic acid, 2-methyl-, butyl ester;n-butyl 2-methylbutyrate;butyl 2-methyl butyrate;n-Butyl-2-methylbutyrate;alpha-Butyl 2-methylbutylate;FEMA No. 3393;n-Butyl 2-methyl butyrate;Butyric acid, 2-methyl-, butyl ester;butyl 2-methyl-butanoate;n-Butyl-2-methylbutyrate (natural);Fema3393;EINECS 239-798-2;UNII-W313K2V7PG;AI3-33622;W313K2V7PG;DTXSID4047046;CHEBI:88964;FEMA 3393;WE(4:0/4:0(2Me));utyl 2-methylbutyrate;BUTYL-2-METHYLBUTYRATE;2-Methylbutyric acid butyl ester;starbld0009586;butyl 2 - methylbutyrate;2-Methyl-butanoicacibutylester;SCHEMBL310458;CHEMBL3186269;DTXCID2027046;Tox21_302310;Butyl 2-methylbutyrate, >=98.0%;LMFA07010507;MFCD00042902;AKOS015914011;Butyl 2-methylbutyrate, >=97%, FG;BUTYL 2-METHYL BUTYRATE [FCC];LS-2605;NCGC00256298-01;AS-77427;N-BUTYL 2-METHYL BUTYRATE [FHFI];Butyl 2-methylbutyrate, analytical standard;CAS-15706-73-7;B6101;CS-0447440;FT-0613026;D95649;Ethyl (2R,3R)-2,3-epoxy-3-methyl propanoate;Butyl 2-methylbutyrate, natural (US), >=98%, FG;J-009374;J-640419;J-800450;Q27161059

Chemical Property of Butyl 2-methylbutyrate

Chemical Property:

• Appearance/Colour: Clear colourless liquid
• Vapor Pressure: 1.09mmHg at 25°C
• Melting Point: 174-176 °C
• Refractive Index: 1.416
• Boiling Point: 176.5 °C at 760 mmHg
• Flash Point: 59.4 °C
• PSA: 26.30000
• Density: 0.874 g/cm³
• LogP: 2.37580
• XLogP3: 2.8
• 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

Butyl 2-Methylbutyrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): N
• Hazard Codes: N
• Statements: 51/53
• Safety Statements: 61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)C(C)CC

Technology Process of Butyl 2-methylbutyrate

There total 5 articles about Butyl 2-methylbutyrate 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: 69.6%

2-Methylbutanoic acid (116-53-0,600-07-7) + butan-1-ol (71-36-3) → n-butyl 2-methylbutanoate (15706-73-7)

Guidance literature:

With pyridine; dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20 ℃; for 3.5h;

DOI:10.1021/jf503631e

Reference yield:

carbon monoxide (201230-82-2) + tri-sec-butylindium (101749-61-5) + butan-1-ol (71-36-3) → n-butyl 2-methylbutanoate (15706-73-7)

Guidance literature:

With 6,6'-bis(diphenylphosphanyl)-2,2',3,3'-tetrahydro-5,5'-bi-1,4-benzodioxin; bis-triphenylphosphine-palladium(II) chloride; Desyl chloride; at 60 ℃; for 36h; under 2585.81 Torr;

DOI:10.1021/ja801116s

Reference yield:

(E)-but-2-enol (504-61-0,542-72-3) + 2-Methylbutyraldehyde (96-17-3,57456-98-1) → But-2-enyl 2-methylbutyrate (94278-40-7) + n-butyl 2-methylbutanoate (15706-73-7)

Guidance literature:

With potassium carbonate; bis(1,5-cyclooctadiene)diiridium(I) dichloride; In toluene; at 20 ℃; for 12h;

DOI:10.1016/j.tetlet.2005.04.093

upstream raw materials:

1-bromo-butane

2-Methylbutanoic acid

2-methyl-butyl acrylate

(E)-but-2-enol

Refernces

• 1、 Zhao, Yingsheng,Jin, Liqun,Li, Peng,Lei, Aiwen. "Palladium-catalyzed oxidative carbonylation of alkyl and aryl indium reagents with CO under mild conditions". supporting information; body text. p. 9429 - 9433. Retrieved 2009/02/03.
• 2、 Polykarpov, Alexander Y.,Neckers, Douglas C.. "Tetramethylammonium phenyltrialkylborates in the photoinduced electron transfer reaction with benzophenone. Generation of alkyl radicals and their addition to activated alkenes". . p. 5483 - 5486. Retrieved 2007/10/02.