Isobutyl isovalerate

Base Information

• Chemical Name: Isobutyl isovalerate
• CAS No.: 589-59-3
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• Hs Code.: 29156000
• European Community (EC) Number: 209-653-8
• NSC Number: 6993
• UNII: 6VCJ0UB168
• DSSTox Substance ID: DTXSID5060431
• Nikkaji Number: J2.678F
• Wikidata: Q27161264
• Metabolomics Workbench ID: 48033
• Mol file: 589-59-3.mol

Synonyms:ISOBUTYL ISOVALERATE;589-59-3;2-Methylpropyl 3-methylbutanoate;Isovaleric acid, isobutyl ester;Butanoic acid, 3-methyl-, 2-methylpropyl ester;2-Methylpropyl 3-methylbutyrate;2-Methylpropyl isovalerate;Isobutyl isopentanoate;Isobutyl 3-methylpropanoate;Isobutylisovalerate;Isovaleric Acid Isobutyl Ester;Isobutyl 3-methylbutanoate;Isobutyl isovalerate (natural);FEMA No. 3369;NSC 6993;2-methylpropyl-3-methylbutyrate;EINECS 209-653-8;BRN 1702649;UNII-6VCJ0UB168;AI3-33586;6VCJ0UB168;NSC-6993;3-Methylbutanoic acid 2-methylpropyl ester;MFCD00048349;Butyl isovalerate, natural;SCHEMBL128660;DTXSID5060431;CHEBI:89086;FEMA 3369;ISOBUTYL ISOVALERATE [MI];NSC6993;WLN: 1Y1&1VO1Y1&1;LMFA07010727;AKOS024437963;LS-2957;Isobutyl isovalerate, >=98.0% (GC);2-METHYL PROPYL 3-METHYL BUTYRATE;CS-0199173;FT-0627360;I0197;2-METHYLPROPYL 3-METHYLBUTYRATE [FHFI];E79207;2-METHYL PROPYL 3-METHYL BUTYRATE [FCC];A869314;Isobutyl isovalerate, natural (US), >=99%, FG;Q27161264

Chemical Property of Isobutyl isovalerate

Chemical Property:

• Vapor Pressure: 1.43mmHg at 25°C
• Melting Point: -92.8°C (estimate)
• Refractive Index: n20/D 1.406
• Boiling Point: 170.999 °C at 760 mmHg
• Flash Point: 50.512 °C
• PSA: 26.30000
• Density: 0.873 g/cm³
• LogP: 2.23170
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• 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

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(=O)OCC(C)C
• Description: 2-Methylpropy 1-3-methylbutyrate has an aroma reminiscent of apple/raspberry. May be prepared by oxidation of the corresponding ketone.
• Uses: Flavoring and manufacture of fruit essences.

Technology Process of Isobutyl isovalerate

There total 4 articles about Isobutyl isovalerate 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: 79.7%

2-methyl-propan-1-ol (78-83-1) + isopentanoyl chloride (108-12-3) → isobutyl isovalerate (589-59-3)

Guidance literature:

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

DOI:10.1021/jf503631e

Reference yield:

diisobutyl ketone (108-83-8) → isobutyl isovalerate (589-59-3)

Guidance literature:

With disodium hydrogenphosphate; dichloromethane; trifluoroacetyl peroxide;

DOI:10.1021/ja01613a077

Reference yield:

→ isobutyl isovalerate (589-59-3)

Guidance literature:

With potassium peroxomonosulphate; water; potassium carbonate;

upstream raw materials:

diisobutyl ketone

2-methyl-propan-1-ol

isopentanoyl chloride

Refernces

• 1、 Jenner, Gérard. "High pressure mechanistic diagnosis in Baeyer-Villiger oxidation of aliphatic ketones". . p. 8969 - 8971. Retrieved 2007/10/03.