Isopropyl 2-methylbutyrate

Base Information

• Chemical Name: Isopropyl 2-methylbutyrate
• CAS No.: 66576-71-4
• Molecular Formula: C8H16O2
• Molecular Weight: 144.214
• Hs Code.: 29155090
• European Community (EC) Number: 266-411-4
• UNII: 3429OS9G6T
• DSSTox Substance ID: DTXSID3047550
• Nikkaji Number: J183.079A
• Wikidata: Q27256322
• Metabolomics Workbench ID: 48463
• Mol file: 66576-71-4.mol

Synonyms:Isopropyl 2-methylbutyrate;66576-71-4;Isopropyl 2-methylbutanoate;propan-2-yl 2-methylbutanoate;1-Methylethyl 2-methylbutanoate;Butanoic acid, 2-methyl-, 1-methylethyl ester;FEMA 3699;FEMA No. 3699;Fema3699;Isopropyl 2-methyIbutyrate;2-Propyl 2-methylbutanoate;isopropyl 2-methyl butyrate;UNII-3429OS9G6T;3429OS9G6T;EINECS 266-411-4;2-Methylbutyric Acid Isopropyl Ester;AI3-33626;starbld0009590;Isopropyl-2-methylbutanoat;2-METHYLBUTANOIC ACID 1-METHYLETHYL ESTER;SCHEMBL580557;DTXSID3047550;CHEBI:179936;Isopropyl 2-methylbutyrate, >=98%;LMFA07010920;MFCD00085203;AKOS009117978;ISOPROPYL 2-METHYLBUTYRATE [FHFI];(+/-)-ISOPROPYL 2-METHYLBUTYRATE;2-methyl-butanoic acid 1-methylethyl ester;CS-0365151;FT-0627481;I0736;ISOPROPYL 2-METHYLBUTYRATE, (+/-)-;Q27256322

Chemical Property of Isopropyl 2-methylbutyrate

Chemical Property:

• Vapor Pressure: 5.1mmHg at 25°C
• Refractive Index: 1.409
• Boiling Point: 144.4 °C at 760 mmHg
• Flash Point: 34.7 °C
• PSA: 26.30000
• Density: 0.874 g/cm³
• LogP: 1.98410
• Water Solubility.: 691mg/L at 20℃
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 108

Purity/Quality:

99.9% ^*data from raw suppliers

Isopropyl 2-Methylbutyrate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(C)C(=O)OC(C)C

Technology Process of Isopropyl 2-methylbutyrate

There total 3 articles about Isopropyl 2-methylbutyrate 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: 100.0%

isopropyl tiglate (1733-25-1) → isopropyl 2-methylbutanoate (66576-71-4)

Guidance literature:

With [Ir(cod)Py⁽³⁾]⁺[BAr_F]^-; hydrogen; In dichloromethane; under 1500.15 Torr; Inert atmosphere;

DOI:10.1002/chem.201200907

Reference yield:

Tiglic acid (80-59-1) → isopropyl 2-methylbutanoate (66576-71-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid / 24 h / Reflux; Inert atmosphere

2: [Ir(cod)Py⁽³⁾]⁺[BAr_F]^-; hydrogen / dichloromethane / 1500.15 Torr / Inert atmosphere

With sulfuric acid; [Ir(cod)Py⁽³⁾]⁺[BAr_F]^-; hydrogen; In dichloromethane;

DOI:10.1002/chem.201200907

Reference yield:

carbon monoxide (201230-82-2) + isopropyl alcohol (67-63-0,8013-70-5) + n-butane (106-97-8,9003-29-6,9021-92-5) → isopropyl 2-methylbutanoate (66576-71-4) + i-Propyl Pivalate (5129-36-2)

Guidance literature:

2AlBr₃*CBr₄; In various solvent(s); at -20 ℃; for 0.5h; Further Variations:; Catalysts; Temperatures; Product distribution;

DOI:10.1016/S0040-4039(99)01125-9

upstream raw materials:

carbon monoxide

isopropyl alcohol

n-butane

Tiglic acid

Downstream raw materials:

(+/-)-2-methyl-1-butanol