Isobutyl 2-methylbutyrate

Base Information

• Chemical Name: Isobutyl 2-methylbutyrate
• CAS No.: 2445-67-2
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• Hs Code.: 2915900090
• European Community (EC) Number: 219-492-5
• UNII: 88RJ33L6G3
• DSSTox Substance ID: DTXSID20862945
• Nikkaji Number: J183.081C
• Wikidata: Q72485061
• Metabolomics Workbench ID: 4213
• Mol file: 2445-67-2.mol

Synonyms:Iso-Butyl-2-Methylbutyrate;2445-67-2;Isobutyl 2-methylbutyrate;2-methylpropyl 2-methylbutanoate;Isobutyl 2-methylbutanoate;Butanoic acid, 2-methyl-, 2-methylpropyl ester;Butyric acid, 2-methyl-, isobutyl ester;2-methylpropyl 2-methylbutyrate;88RJ33L6G3;EINECS 219-492-5;WE(3:0(2Me)/4:0(2Me));AI3-33627;BUTANOIC ACID,2-METHYL-, 2-METHYLPROPYL ESTER;ISOBUTYL-2-METHYLBUTYRATE;Isobutyl 2-methyIbutyrate;isobutyl 2-methyl butyrate;Isobutyl 2 Methyl Butyrate;isobutyl 2 - methylbutyrate;iso-Butyl 2-methyl butyrate;MEFEXAMIDEHYDROCHLORIDE;UNII-88RJ33L6G3;SCHEMBL1171356;DTXSID20862945;CHEBI:179887;2-Methylbutyric acid isobutyl ester;2-Methyl-1-propyl 2-methylbutyrate;LMFA07010568;AKOS006242617;2-Methylbutanoic acid 2-methyl propyl ester;CS-0450078;FT-0627367;ISOBUTYL 2-METHYLBUTYRATE, (+/-)-;E79267

Chemical Property of Isobutyl 2-methylbutyrate

Chemical Property:

• Vapor Pressure: 1.89mmHg at 25°C
• Refractive Index: 1.415
• Boiling Point: 165.2 °C at 760 mmHg
• Flash Point: 50.5 °C
• PSA: 26.30000
• Density: 0.873 g/cm³
• LogP: 2.23170
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 119

Purity/Quality:

99% ^*data from raw suppliers

ISOBUTYL-2-METHYL BUTYRATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(=O)OCC(C)C

Technology Process of Isobutyl 2-methylbutyrate

There total 2 articles about Isobutyl 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: 77.2%

2-Methylbutanoic acid (116-53-0,600-07-7) + 2-methyl-propan-1-ol (78-83-1) → 2-methylpropyl 2-methylbutanoate (2445-67-2)

Guidance literature:

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

DOI:10.1021/jf503631e

Reference yield:

2-Methylbutyraldehyde (96-17-3,57456-98-1) + 3-hydroxy-2-methyl-1-propene (513-42-8) → 2-methyl-butyric acid 2-methyl-allyl ester (83783-90-8) + 2-methylpropyl 2-methylbutanoate (2445-67-2)

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:

2-Methylbutyraldehyde

3-hydroxy-2-methyl-1-propene

2-Methylbutanoic acid

2-methyl-propan-1-ol