Isopentyl isobutyrate

Base Information

• Chemical Name: Isopentyl isobutyrate
• CAS No.: 2050-01-3
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• Hs Code.: 29159000
• European Community (EC) Number: 218-078-1
• UNII: RF0ZT103EG
• DSSTox Substance ID: DTXSID0062131
• Nikkaji Number: J1.793K
• Wikidata: Q27159709
• Metabolomics Workbench ID: 4217
• Mol file: 2050-01-3.mol

Synonyms:Isoamyl isobutyrate;Isopentyl isobutyrate;2050-01-3;3-Methylbutyl 2-methylpropanoate;Propanoic acid, 2-methyl-, 3-methylbutyl ester;3-Methylbutyl isobutyrate;Isobutyric acid, isopentyl ester;Isoamyl 2-methylpropanoate;Isoamyl isobutanoate;Isopentyl 2-methylpropanoate;3-Methyl-1-butyl isobutyrate;Isopentyl alcohol, isobutyrate;Isopentyl isobutanoate;iso-Amyl iso-butyrate;RF0ZT103EG;FEMA No. 3507;3-Methylbutyl 2-methylpropionate;Isobutyric Acid Isoamyl Ester;WE(4:0(3Me)/3:0(2Me));Isobutyric acid isoamyl;UNII-RF0ZT103EG;iso amyl 2-methyl propanoate;SCHEMBL351059;Isopentyl 2-methylpropanoate #;DTXSID0062131;CHEBI:87537;FEMA 3507;ISOAMYL ISOBUTYRATE [FCC];Isoamyl isobutyrate, >=98%, FG;CAA05001;EINECS 218-078-1;LMFA07010572;MFCD00053719;AKOS015907978;Isoamyl isobutyrate, natural, 98%, FG;AS-14782;2-methylpropanoic acid 3-methylbutyl ester;3-Methylbutyl 2-methylpropanoate (natural);AI3-33583;CS-0128834;FT-0627322;I0676;E81487;3-METHYLBUTYL 2-METHYLPROPANOATE [FHFI];A814610;Q27159709;Z212702362

Chemical Property of Isopentyl isobutyrate

Chemical Property:

• Appearance/Colour: colourless liquid with a fruity smell
• Vapor Pressure: 1.89mmHg at 25°C
• Melting Point: -70oC
• Refractive Index: n20/D 1.406(lit.)
• Boiling Point: 165.2 °C at 760 mmHg
• Flash Point: 50.5 °C
• PSA: 26.30000
• Density: 0.872 g/cm³
• LogP: 2.23170
• Water Solubility.: Insoluble in water
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 117

Purity/Quality:

99% ^*data from raw suppliers

Isoamyl Isobutyrate ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)CCOC(=O)C(C)C

Technology Process of Isopentyl isobutyrate

There total 6 articles about Isopentyl 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: 87.8%

i-Amyl alcohol (123-51-3) + isobutyryl chloride (79-30-1) → isobutyric acid isopentyl ester (2050-01-3)

Guidance literature:

With pyridine; dmap; In dichloromethane; at 0 - 20 ℃; for 2.5h;

DOI:10.1021/jf503631e

Reference yield:

i-Amyl alcohol (123-51-3) + 3-methyl-2-ketobutanoic acid (759-05-7) → isobutyric acid isopentyl ester (2050-01-3)

Guidance literature:

With Escherichia coli Eht₁; keto acid dehydrogenase complex; Reagent/catalyst; Enzymatic reaction;

DOI:10.1038/nchembio.1476

Reference yield:

i-Amyl alcohol (123-51-3) + 2-methyl-propan-1-ol (78-83-1) → isobutyric acid isopentyl ester (2050-01-3)

Guidance literature:

With Ag activated Cu-MnO-catalyst; at 270 - 280 ℃;

upstream raw materials:

i-Amyl alcohol

2-methyl-propan-1-ol

isopentyl formate

isobutyric Acid

Refernces

• 1、 Seo, Seon-Mi,Kim, Junheon,Koh, Sang-Hyun,Ahn, Young-Joon,Park, Il-Kwon. "Nematicidal activity of natural ester compounds and their analogues against pine wood nematode, bursaphelenchus xylophilus". . p. 9103 - 9108. Retrieved 2015/03/14.