Isobutyl hexanoate

Base Information

• Chemical Name: Isobutyl hexanoate
• CAS No.: 105-79-3
• Molecular Formula: C10H20O2
• Molecular Weight: 172.30
• Hs Code.: 29156000
• European Community (EC) Number: 203-332-6
• UN Number: 1993
• UNII: 2A3X4W9GZ0
• DSSTox Substance ID: DTXSID0059322
• Nikkaji Number: J3.237I
• Wikidata: Q27159615
• Metabolomics Workbench ID: 47284
• ChEMBL ID: CHEMBL4647902
• Mol file: 105-79-3.mol

Synonyms:Isobutyl hexanoate;105-79-3;Isobutyl caproate;2-METHYLPROPYL HEXANOATE;Hexanoic acid, 2-methylpropyl ester;Hexanoic acid, isobutyl ester;n-Caproic acid isobutyl ester;2-Methyl-1-propyl caproate;FEMA No. 2202;Isobutyl caproate (natural);iso-Butyl n-hexanoate;EINECS 203-332-6;UNII-2A3X4W9GZ0;AI3-24254;2A3X4W9GZ0;Hexanoic Acid Isobutyl Ester;Isobutylhexanoate;SCHEMBL129293;CHEMBL4647902;DTXSID0059322;ISOBUTYL HEXANOATE [FCC];CHEBI:87421;FEMA 2202;ISOBUTYL HEXANOATE [FHFI];hexanoic acid 2-methylpropyl ester;Isobutyl hexanoate, >=98%, FG;LMFA07010729;MFCD00048870;Isobutyl hexanoate, natural, >=95%;AKOS015904122;CS-W010767;AS-75504;LS-75328;FT-0627358;H0110;A895938;Q27159615

Chemical Property of Isobutyl hexanoate

Chemical Property:

• Vapor Pressure: 0.413mmHg at 25°C
• Melting Point: -64.3°C (estimate)
• Refractive Index: n20/D 1.414(lit.)
• Boiling Point: 195.7 °C at 760 mmHg
• Flash Point: 76.1 °C
• PSA: 26.30000
• Density: 0.871 g/cm³
• LogP: 2.76590
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 119
• Transport DOT Label: Combustible Liquid

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)OCC(C)C
• Description: Isobutyl hexanoate has a fruity odor with a cocoa-like undertone. May be synthesized by direct esterifiication.