Propyl isobutyrate

Base Information

• Chemical Name: Propyl isobutyrate
• CAS No.: 644-49-5
• Molecular Formula: C7H14O2
• Molecular Weight: 130.187
• Hs Code.: 29156000
• European Community (EC) Number: 211-417-4
• NSC Number: 406702
• UNII: Q0080Q3HHP
• DSSTox Substance ID: DTXSID30214653
• Nikkaji Number: J47.189E
• Wikidata: Q27162039
• Metabolomics Workbench ID: 47268
• Mol file: 644-49-5.mol

Synonyms:PROPYL ISOBUTYRATE;644-49-5;Propyl 2-methylpropanoate;Isobutyric acid, propyl ester;Propanoic acid, 2-methyl-, propyl ester;Isobutyric acid n-propyl ester;n-Propyl 2-methylpropanoate;Propyl isobutanoate;n-Propyl isobutyrate;FEMA No. 2936;Propyl isobutyrate (natural);UNII-Q0080Q3HHP;Q0080Q3HHP;EINECS 211-417-4;NSC-406702;AI3-06018;n-Propyl-2-methylpropanoate;Isobutyric Acid Propyl Ester;Propyl=isobutyrate;n-Propyl iso-butyrate;Propyl 2-methylpropanoate #;SCHEMBL101436;CHEBI:89857;FEMA 2936;DTXSID30214653;PROPYL ISOBUTYRATE [FHFI];Propyl isobutyrate, >=97%, FG;2-methylpropanoic acid propyl ester;MFCD00053781;NSC406702;AKOS008948134;NSC 406702;FT-0627382;I0108;D91081;Q27162039

Chemical Property of Propyl isobutyrate

Chemical Property:

• Vapor Pressure: 7.85mmHg at 25°C
• Melting Point: -95.2°C (estimate)
• Refractive Index: n20/D 1.395(lit.)
• Boiling Point: 135.1 °C at 760 mmHg
• Flash Point: 33.4 °C
• PSA: 26.30000
• Density: 0.879 g/cm³
• LogP: 1.59560
• XLogP3: 2.1
• 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

Purity/Quality:

98% or more ^*data from raw suppliers

IsobutyricAcidN-PropylEster ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCOC(=O)C(C)C

Technology Process of Propyl isobutyrate

There total 5 articles about Propyl 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: 84.1%

propan-1-ol (71-23-8) + isobutyric Acid (79-31-2) → propyl isobutyrate (644-49-5)

Guidance literature:

With Rhizomucor miehei lipase; In n-heptane; at 40 ℃; for 24h; Enzymatic reaction;

Reference yield:

ethanol (64-17-5) + allyl methacrylate (96-05-9) → propyl isobutyrate (644-49-5) + Ethyl isobutyrate (97-62-1)

Guidance literature:

With hydrogen; In water; at 23 ℃; under 760.051 Torr; Overall yield = 100 %Chromat.; chemoselective reaction;

DOI:10.1134/S1070363218020032

Reference yield:

potassium tetracarbonylcobaltate (14878-26-3) + 1-iodo-propane (107-08-4) → propyl isobutyrate (644-49-5) + propyl butanoate (105-66-8)

Guidance literature:

In water; react. in aq. soln. under N2 or CO;;

upstream raw materials:

propan-1-ol

isobutyric Acid

potassium tetracarbonylcobaltate

1-iodo-propane

Downstream raw materials:

acetone

formyl acetic anhydride

propan-1-ol

isobutyric Acid

Refernces

• 1、 Vojtko, Jan,Tomcik, Peter. "A method for esterification reaction rate prediction of aliphatic monocarboxylic acids with primary alcohols in 1,4-dioxane based on two parametrical taft equation". . p. 189 - 196. Retrieved 2014/02/14.
• 2、 Divakar, Soundar. "Structure-function correlation in lipase catalysed esterification reactions of short and medium carbon chain length alcohols and acids". . p. 1919 - 1922. Retrieved 2007/10/03.