Octyl isobutyrate

Base Information

• Chemical Name: Octyl isobutyrate
• CAS No.: 109-15-9
• Molecular Formula: C12H24O2
• Molecular Weight: 200.321
• Hs Code.: 2915900090
• European Community (EC) Number: 203-651-0
• NSC Number: 72024
• UNII: T5819VWJ3T
• DSSTox Substance ID: DTXSID6059364
• Nikkaji Number: J99.606H
• Wikidata: Q27289692
• Metabolomics Workbench ID: 4149
• Mol file: 109-15-9.mol

Synonyms:Octyl isobutyrate;109-15-9;Octyl 2-methylpropanoate;Caprylyl isobutyrate;Isobutyric acid, octyl ester;n-Octyl isobutyrate;PROPANOIC ACID, 2-METHYL-, OCTYL ESTER;Acetyl 2-methylpropanoate;ENT 24265;FEMA No. 2808;octyl 2-methyl-propionyl;Octyl isobutanoate;EINECS 203-651-0;NSC 72024;UNII-T5819VWJ3T;Propanoic acid, 2-methyl-, acetyl ester;AI3-24265;T5819VWJ3T;NSC-72024;WE(8:0/3:0(2Me));Isobutyric acid, octyl ester (6CI,7CI,8CI);n-Octyl iso-butyrate;acetyl 2-methyl propanoate;Octyl 2-methylpropanoate #;SCHEMBL560715;OCTYL ISOBUTYRATE [FCC];DTXSID6059364;OCTYL ISOBUTYRATE [FHFI];FEMA 2808;CHEBI:179746;Octyl isobutyrate, >=98%, FCC;NSC72024;2-Methyl-propionic acid octyl ester;ENT-24265;LMFA07010504;Propanoic acid,2-methyl-,octyl ester;AKOS015837562;PROPANOATE, 2-METHYL-, OCTYL;LS-3011;AS-75748;CS-0440983;D95771;Q27289692

Chemical Property of Octyl isobutyrate

Chemical Property:

• Appearance/Colour: colorless to pale yellow clear liquid
• Vapor Pressure: 0.0609mmHg at 25°C
• Melting Point: -56°C (estimate)
• Refractive Index: n20/D 1.421(lit.)
• Boiling Point: 231.9 °C at 760 mmHg
• Flash Point: 94 °C
• PSA: 26.30000
• Density: 0.869 g/cm³
• LogP: 3.54610
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 141

Purity/Quality:

98%,99%, ^*data from raw suppliers

OCTYL ISOBUTYRATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)C(C)C
• Description: Octyl isobutyrate has a fruity, fatty fragrance with a soft and humid undertone reminiscent of parsley and fern root with a sweet flavor suggestive of grape. May be prepared by esterification of n-octanol with isobutyric acid.

Technology Process of Octyl isobutyrate

There total 4 articles about Octyl 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: 99.0%

octanol (111-87-5) + 2-Methylpropionic anhydride (97-72-3) → n-octyl isobutanoate (109-15-9)

Guidance literature:

With erbium(III) chloride; at 50 ℃; for 1.2h;

DOI:10.1071/CH06346

Reference yield: 97.0%

octanol (111-87-5) + isobutyric Acid (79-31-2) → n-octyl isobutanoate (109-15-9)

Guidance literature:

With tetra-N-butylammonium tribromide; for 3h; Inert atmosphere; Reflux;

DOI:10.1021/acs.orglett.5b03088

Reference yield: 62.0%

2-Methyl-oxirane-2-carboxylic acid octyl ester (111843-38-0) → n-octyl isobutanoate (109-15-9) + octyl 2-methyl-3-hydroxypropionate (113309-41-4)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; 2-(N,N-dimethylamino)ethanol; samarium diiodide; In tetrahydrofuran; Ambient temperature;

DOI:10.1016/S0040-4039(00)96532-8

upstream raw materials:

2-Methyl-oxirane-2-carboxylic acid octyl ester

octanol

2-Methylpropionic anhydride

isobutyric Acid

Refernces

• 1、 De Santi, Valerio,Cardellini, Fabio,Brinchi, Lucia,Germani, Raimondo. "Novel Br?nsted acidic deep eutectic solvent as reaction media for esterification of carboxylic acid with alcohols". scheme or table. p. 5151 - 5155. Retrieved 2012/09/25.
• 2、 Bartoli, Giuseppe,Bosco, Marcella,Dalpozzo, Renato,Marcantoni, Enrico,Massaccesi, Massimo,Rinaldi, Samuele,Sambri, Letizia. "Mg(ClO4)2 as a powerful catalyst for the acylation of alcohols under solvent-free conditions". . p. 39 - 42. Retrieved 2007/10/03.