Isopropyl isobutyrate

Base Information

• Chemical Name: Isopropyl isobutyrate
• CAS No.: 617-50-5
• Molecular Formula: C7H14 O2
• Molecular Weight: 130.187
• Hs Code.: 2915900090
• European Community (EC) Number: 210-517-5
• UN Number: 2406
• UNII: IB2671N3UT
• DSSTox Substance ID: DTXSID10862297
• Nikkaji Number: J45.635G
• Wikidata: Q27280641
• Metabolomics Workbench ID: 48113
• Mol file: 617-50-5.mol

Synonyms:ISOPROPYL ISOBUTYRATE;617-50-5;Isobutyric Acid Isopropyl Ester;Isopropyl 2-methylpropanoate;propan-2-yl 2-methylpropanoate;Isobutyric acid, isopropyl ester;Propanoic acid, 2-methyl-, 1-methylethyl ester;1-Methylethyl 2-methylpropanoate;FEMA No. 2937;Isopropyl isobutanoate;UNII-IB2671N3UT;IB2671N3UT;iso-C3H7C(O)OCH(CH3)2;EINECS 210-517-5;UN2406;isopropylisobutyrat;SCHEMBL295903;Isobutyric acid,isopropyl ester;Isopropyl isobutyrate, >=99%;FEMA 2937;DTXSID10862297;CHEBI:179991;ISOPROPYL ISOBUTYRATE [FHFI];MFCD00059365;NA2406;AKOS008948133;UN 2406;FT-0627489;I0109;D91082;Isopropyl isobutyrate [UN2406] [Flammable liquid];Isopropyl isobutyrate [UN2406] [Flammable liquid];Q27280641

Chemical Property of Isopropyl isobutyrate

Chemical Property:

• Vapor Pressure: 14mmHg at 25°C
• Melting Point: -95.2°C (estimate)
• Refractive Index: n20/D 1.388(lit.)
• Boiling Point: 120 °C
• Flash Point: 20 °C
• PSA: 26.30000
• Density: 0.85
• LogP: 1.59400
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 95.1
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Isopropyl Isobutyrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F
• Hazard Codes: F
• Statements: 11
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)OC(C)C
• Description: Isopropyl isobutyrate has an intense, fruity, ether-like odor. May be prepared by boiling isobutyryl chloride and isopropyl alcohol.
• Uses: Isopropyl Isobutyrate is a useful reactant in organic synthesis.

Technology Process of Isopropyl isobutyrate

There total 15 articles about Isopropyl 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: 81.0%

→ isopropyl isobutyrate (617-50-5)

Guidance literature:

Reference yield: 75.0%

methyl methacrylate (97-63-2,9003-42-3) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl isobutyrate (617-50-5)

Guidance literature:

With C₄₂H₄₄ClN₄P₂Ru⁽¹⁺⁾*Cl^(1-); potassium tert-butylate; at 80 ℃; for 1h; Schlenk technique; Inert atmosphere;

DOI:10.1002/cctc.201801039

Reference yield: 43.6%

MoH(CHC(CH3)C(O)OCH(CH3)2)((C6H5)2PCH2CH2P(C6H5)2)2 (100351-38-0) → [MoCl2(1,2-bis(diphenylphosphino)ethane)2] (31096-73-8,59122-11-1,84413-89-8) + isopropyl isobutyrate (617-50-5)

Guidance literature:

With hydrogenchloride; In hexane; Mo-complex dissolved in hexane was allowed to react in vacuo at room temp. for a day with HCl gas; ppt. was filtered off, washed with toluene, dried, analyzed as MoCl2(dppe)2, Me2CHCOO-i-Pr was detected in the filtrate by GLC analysis;

upstream raw materials:

isobutyryl chloride

isopropyl alcohol

isobutyric Acid

isobutyroyl peroxide

Downstream raw materials:

(3S,4R)-isopropyl 5-(benzyloxy)-3-hydroxy-2,2-dimethyl-4-((2,2,6,6-tetramethylpiperidin-1-yl)oxy)pentanoate

C₇H₁₃O₂^(1-)*K⁽¹⁺⁾

[((2,6-(i-Pr)2C₆H₄)N(CH₂)3N(2,6-(i-Pr)2C₆H₄))Zr(O=C(NMe₂)CHMe₂)(O-i-Pr)2]

Refernces

• 1、 Akhrem,Orlinkov,Afanas'eva,Vol'pin. "Functionalization of saturated hydrocarbons by aprotic superacids 5. Regioselective carbonylation of propane in an organic solvent initiated by aprotic organic superacids CX4·nAlBr3 (X = Br, Cl; n = 1 or 2)". . p. 1154 - 1156. Retrieved 1996.
• 2、 Mai, Van Hung,Nikonov, Georgii I.. "Transfer Hydrogenation of Nitriles, Olefins, and N-Heterocycles Catalyzed by an N-Heterocyclic Carbene-Supported Half-Sandwich Complex of Ruthenium". . p. 943 - 949. Retrieved 2016/05/09.
• 3、 Rodriguez-Delgado, Antonio,Chen, Eugene Y.-X.. "Single-site anionic polymerization. Monomeric ester enolaluminate propagator synthesis, molecular structure, and polymerization mechanism". . p. 961 - 974. Retrieved 2007/10/03.