Isobutyl propionate

Base Information

• Chemical Name: Isobutyl propionate
• CAS No.: 540-42-1
• Molecular Formula: C7H14O2
• Molecular Weight: 130.187
• Hs Code.: 29159000
• European Community (EC) Number: 208-746-0
• NSC Number: 8450
• UN Number: 2394
• UNII: 8Q382JSY9T
• DSSTox Substance ID: DTXSID8060240
• Nikkaji Number: J47.187I
• Wikidata: Q27160785
• Metabolomics Workbench ID: 4212
• Mol file: 540-42-1.mol

Synonyms:isobutyl propionate

Chemical Property of Isobutyl propionate

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 7.85mmHg at 25°C
• Melting Point: -71 °C
• Refractive Index: n20/D 1.397(lit.)
• Boiling Point: 135.1 °C at 760 mmHg
• Flash Point: 26.1 °C
• PSA: 26.30000
• Density: 0.879 g/cm³
• LogP: 1.59560
• Storage Temp.: Flammables area
• Solubility.: 1.7g/l
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 86.9
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Isobutyl Propionate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(=O)OCC(C)C
• Description: Isobutyl propionate has an odor similar to the corresponding ethyl ester but more refined and fresher. It has a bitter flavor. Prepared by direct esterification or by reacting propionyl chloride with isobutyl alcohol in the presence of Mg dust in ether solution.
• Uses: manufacture of fruit essences.

Technology Process of Isobutyl propionate

There total 8 articles about Isobutyl propionate 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: 95.1%

2-methyl-propan-1-ol (78-83-1) + propionic acid (802294-64-0,79-09-4) → isobutyl propionate (540-42-1)

Guidance literature:

With salicylic acid resin supported FeCl₃; In benzene; at 125 ℃; for 2.2h;

Reference yield: 84.0%

2-methyl-propan-1-ol (78-83-1) + propionic acid anhydride (123-62-6) → isobutyl propionate (540-42-1)

Guidance literature:

DOI:10.1021/ja00281a031

Reference yield:

isobutyl acrylate (106-63-8,26335-74-0) + carbon monoxide (201230-82-2) → isobutyl propionate (540-42-1) + 2'-methylpropyl 3-oxopropionate (126101-13-1)

Guidance literature:

With 2,2′,6,6′-tetrakis(dipyrrolyl phosphoramidite)-1,1′-diphenyl; (acetylacetonato)dicarbonylrhodium (l); In toluene; at 100 ℃; for 1h; under 7600.51 Torr; regioselective reaction;

DOI:10.1002/adsc.200800676

upstream raw materials:

2-methyl-propan-1-ol

propionyl chloride

propionic acid anhydride

propionic acid

Downstream raw materials:

propan-1-ol

ethyl isopropyl ketone

2-methyl-propan-1-ol

isobutyraldehyde

Refernces

• 1、 Kuperkar, Vishakha V.,Lade, Vikesh G.,Prakash, Arushi,Rathod, Virendra K.. "Synthesis of isobutyl propionate using immobilized lipase in a solvent free system: Optimization and kinetic studies". . p. 143 - 149. Retrieved 2014.
• 2、 Rajan. "Carboxyl activation of 2-mercapto-4,6-dimethylpyrimidine through n-acyl-4,6-dimethylpyrimidine-2-thione: A chemical and spectrophotometric investigation". . p. 287 - 291. Retrieved 2015/01/30.