Isobutyl octanoate

Base Information

• Chemical Name: Isobutyl octanoate
• CAS No.: 5461-06-3
• Molecular Formula: C12H24 O2
• Molecular Weight: 200.32
• Hs Code.: 2915900090
• European Community (EC) Number: 226-744-8
• NSC Number: 23943
• UNII: 6GT8657GUF
• DSSTox Substance ID: DTXSID3063916
• Nikkaji Number: J147.578I
• Wikidata: Q63392305
• Mol file: 5461-06-3.mol

Synonyms:Isobutyl octanoate;Isobutyl caprylate;5461-06-3;Isobutyl n-Octanoate;2-methylpropyl octanoate;n-Caprylic acid isobutyl ester;Octanoic acid, isobutyl ester;Octanoic acid, 2-methylpropyl ester;iso-Butyl caprylate;6GT8657GUF;N-CAPRYLICACIDISOBUTYLESTER;NSC-23943;iso-Butyl n-octanoate;Caprylic acid isobutyl ester;UNII-6GT8657GUF;Isobutyl caprylate (natural);SCHEMBL332921;Isobutyl octanoate, AldrichCPR;n-Octanoic Acid Isobutyl Ester;DTXSID3063916;CHEBI:179748;NSC23943;EINECS 226-744-8;MFCD00059444;NSC 23943;HY-W127511;AI3-31003;CS-0185739;FT-0627363;O0032;Q63392305

Chemical Property of Isobutyl octanoate

Chemical Property:

• Vapor Pressure: 0.0609mmHg at 25°C
• Refractive Index: 1.4210 to 1.4240
• Boiling Point: 231.9°Cat760mmHg
• Flash Point: 94°C
• PSA: 26.30000
• Density: 0.869g/cm³
• LogP: 3.54610
• XLogP3: 4.4
• 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

Isobutyl n-Octanoate >99.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=O)OCC(C)C