Butyl isobutyrate

Base Information

• Chemical Name: Butyl isobutyrate
• CAS No.: 97-87-0
• Molecular Formula: C8H16O2
• Molecular Weight: 144.214
• Hs Code.: 29156000
• European Community (EC) Number: 202-614-6
• UNII: PW9UJ5C0F3
• DSSTox Substance ID: DTXSID9073888
• Nikkaji Number: J361A
• Wikidata: Q27286785
• Metabolomics Workbench ID: 48940
• Mol file: 97-87-0.mol

Synonyms:Butyl isobutyrate;97-87-0;Butyl 2-methylpropanoate;Butyl isobutanoate;Propanoic acid, 2-methyl-, butyl ester;Isobutyric acid, butyl ester;n-Butyl isobutyrate;BUTYLISOBUTYRATE;FEMA No. 2188;Butyl isobutyrate (natural);EINECS 202-614-6;UNII-PW9UJ5C0F3;PW9UJ5C0F3;Isobutyric acid n-butyl ester;AI3-24261;Isobutyric acid, butyl ester (6CI,7CI,8CI);Butyl ester of 2-methylpropanoic acid;Isobutyric Acid Butyl Ester;Isobutyric acid butyl;n-Butyl iso-butyrate;butyl 2-methyl propanoate;Butyl 2-methylpropanoate #;SCHEMBL407053;Isobutyric acid n- butyl ester;BUTYL ISOBUTYRATE [FCC];BUTYL ISOBUTYRATE [FHFI];DTXSID9073888;FEMA 2188;CHEBI:179935;2-methylpropanoic acid butyl ester;MFCD00048773;AKOS015839712;Butyl isobutyrate, natural, 97%, FG;LS-2601;Butyl isobutyrate, >=97%, FCC, FG;AS-77385;FT-0623333;I0315;F72102;Q27286785

Chemical Property of Butyl isobutyrate

Chemical Property:

• Appearance/Colour: colorless liquid
• Vapor Pressure: 0.0275mmHg at 25°C
• Melting Point: 143 - 144oC
• Refractive Index: n20/D 1.401(lit.)
• Boiling Point: 156.3 °C at 760 mmHg
• Flash Point: 46.7 °C
• PSA: 26.30000
• Density: 0.876 g/cm³
• LogP: 1.98570
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 97.4

Purity/Quality:

99% ^*data from raw suppliers

Butyl Isobutyrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CCCCOC(=O)C(C)C

Technology Process of Butyl isobutyrate

There total 17 articles about Butyl 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: 98.0%

2-methyl-butyl acrylate (97-88-1,9003-63-8) → n-butyl isobutyrate (97-87-0)

Guidance literature:

With hydrogen; In water; ethyl acetate; at 40 ℃; for 1.5h; under 15001.5 Torr;

DOI:10.1039/c5cc01211b

Reference yield: 95.6%

isobutyric Acid (79-31-2) + butan-1-ol (71-36-3) → n-butyl isobutyrate (97-87-0)

Guidance literature:

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

Reference yield: 87.0%

2-Methylpropionic anhydride (97-72-3) + butan-1-ol (71-36-3) → n-butyl isobutyrate (97-87-0)

Guidance literature:

With C₁₇H₁₄F₁₇N₂⁽¹⁺⁾*I^(1-); In neat (no solvent); at 20 ℃; for 24h; Sealed tube;

DOI:10.1016/j.catcom.2013.06.031

upstream raw materials:

isobutyric Acid

butan-1-ol

2-butoxy-2-isopropyl-benzo[1,3]oxathiole

2-isopropylidene-5,5-dimethyl-[1,3]dioxane-4,6-dione

Downstream raw materials:

4-amino-3-isopropyl-1H-1,2,4-triazol-5-(4H)-one

butyl 2-bromo-2-methylpropanoate

methyl (E)-2,2-dimethyl-4-phenyl-3-buten-1-oate

3-(2-chloro-phenyl)-2-methyl-propionic acid butyl ester

Refernces

• 1、 Villoria-del-álamo, Beatriz,Rojas-Buzo, Sergio,García-García, Pilar,Corma, Avelino. "Zr-MOF-808 as Catalyst for Amide Esterification". supporting information. p. 4588 - 4598. Retrieved 2020/12/25.
• 2、 Huang, Jianping,Yang, Hengquan. "A pH-switched Pickering emulsion catalytic system: High reaction efficiency and facile catalyst recycling". supporting information. p. 7333 - 7336. Retrieved 2015/04/27.