2-Methylbutyl isobutyrate

Base Information

• Chemical Name: 2-Methylbutyl isobutyrate
• CAS No.: 2445-69-4
• Molecular Formula: C₉H₁₈O₂
• Molecular Weight: 158.241
• Hs Code.: 2915600000
• European Community (EC) Number: 219-493-0
• NSC Number: 53946
• UNII: UC67Z9233Z
• DSSTox Substance ID: DTXSID80862946
• Nikkaji Number: J100.891I
• Wikidata: Q27291007
• Metabolomics Workbench ID: 4214
• Mol file: 2445-69-4.mol

Synonyms:2-Methylbutyl isobutyrate;2445-69-4;2-Methylbutyl 2-methylpropanoate;Propanoic acid, 2-methyl-, 2-methylbutyl ester;Isobutyric acid, 2-methylbutyl ester;2-Methylbutyl 2-methylpropionate;UNII-UC67Z9233Z;UC67Z9233Z;EINECS 219-493-0;NSC-53946;WE(4:0(2Me)/3:0(2Me));AI3-06019;2-methylbutylisobutyrate;2-Metylbutyl Isobutyrate;SCHEMBL6060785;2-METHYLBUTYL ISOBUTANOATE;DTXSID80862946;2-methylbutyl 2-methylpropa-noate;CHEBI:167088;Isobutyric acid 2-methylbutyl ester;NSC53946;Propanoic acid, 2-methylbutyl ester;LMFA07010569;NSC 53946;AKOS028109861;2-methylpropanoic acid 2-methylbutyl ester;1-BUTANOL, 2-METHYL-, ISOBUTYRATE;FT-0628833;2-METHYLPROPIONIC ACID 2-METHYLBUTYL ESTER;A817314;Q27291007

Chemical Property of 2-Methylbutyl isobutyrate

Chemical Property:

• Vapor Pressure: 1.89mmHg at 25°C
• Melting Point: -73°C (estimate)
• Refractive Index: 1.415
• Boiling Point: 165.2 ºC at 760 mmHg
• Flash Point: 50.5 ºC
• PSA: 26.30000
• Density: 0.872 g/cm³
• LogP: 2.37580
• 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

2-methylbutylisobutyrate 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Methylbutyl isobutyrate

There total 3 articles about 2-Methylbutyl isobutyrate 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: 80.4%

(+/-)-2-methyl-1-butanol (137-32-6) + isobutyryl chloride (79-30-1) → 2-methylpropanoic acid 2-methylbutyl ester (2445-69-4,31551-48-1)

Guidance literature:

With pyridine; dmap; In dichloromethane; at 0 - 20 ℃; for 2.5h;

DOI:10.1021/jf503631e

Reference yield:

(2S)-2-methyl-1-butanol (1565-80-6) + isobutyryl chloride (79-30-1) → 2-methylpropanoic acid 2-methylbutyl ester (2445-69-4,31551-48-1)

Guidance literature:

active pentyl isobutyrate;

Reference yield:

→ propionic acid butyl ester (590-01-2) + 2-methylpropanoic acid 2-methylbutyl ester (2445-69-4,31551-48-1)

Guidance literature:

upstream raw materials:

(2S)-2-methyl-1-butanol

isobutyryl chloride

(+/-)-2-methyl-1-butanol

Refernces

• 1、 -. "Compositions related to a novel endophytic fungi and methods of use". . . Retrieved 2008/06/13.