Ethyl pivalate

Base Information

• Chemical Name: Ethyl pivalate
• CAS No.: 3938-95-2
• Molecular Formula: C7H14O2
• Molecular Weight: 130.187
• Hs Code.: H5 MOL WT. 130.19
• European Community (EC) Number: 223-520-1
• NSC Number: 17494
• UNII: 738S62LZWY
• DSSTox Substance ID: DTXSID4049294
• Nikkaji Number: J217.778A
• Wikidata: Q27266156
• ChEMBL ID: CHEMBL31767
• Mol file: 3938-95-2.mol

Synonyms:ethyl pivalate

Chemical Property of Ethyl pivalate

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 17mmHg at 25°C
• Melting Point: -90 °C
• Refractive Index: n20/D 1.391(lit.)
• Boiling Point: 118 °C at 760 mmHg
• Flash Point: 16.1 °C
• PSA: 26.30000
• Density: 0.881 g/cm³
• LogP: 1.59560
• Storage Temp.: Flammables area
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 100

Purity/Quality:

99.0% min ^*data from raw suppliers

Ethyl trimethylacetate 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F
• Hazard Codes: F
• Statements: 11
• Safety Statements: 16-9-33

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)C(C)(C)C

Technology Process of Ethyl pivalate

There total 37 articles about Ethyl pivalate 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: 96.0%

ethanol (64-17-5) + carbon monoxide (201230-82-2) + isobutene (115-11-7,15220-85-6) → Ethyl isovalerate (108-64-5) + 2,2-dimethyl-propanoic acid ethyl ester (3938-95-2)

Guidance literature:

With toluene-4-sulfonic acid; triphenylphosphine; palladium dichloride; at 100 ℃; for 4h; under 15200 Torr;

Reference yield: 94.0%

ethanol (64-17-5) + pivaloyl chloride (3282-30-2) → 2,2-dimethyl-propanoic acid ethyl ester (3938-95-2)

Guidance literature:

With lanthanum(III) nitrate; at 20 ℃; for 0.333333h;

DOI:10.1246/cl.2007.732

Reference yield: 90.0%

ethanol (64-17-5) + 2,2-dimethylpropanoic anhydride (1538-75-6) → 2,2-dimethyl-propanoic acid ethyl ester (3938-95-2)

Guidance literature:

With tetrakis(triphenylphosphineoxide)dioxouranium(VI) perchlorate; In dichloromethane-d2; at 22 ℃; for 2h;

DOI:10.1039/c6ra27796a

upstream raw materials:

ethanol

3-ethyl-5,5-dimethyl-hexane-2,4-dione

3-butyl-5,5-dimethyl-hexane-2,4-dione

3-bromo-3-methyl-2-butanone

Downstream raw materials:

2,2-dimethyl-3-pentanol

2,2-dimethyl-heptan-3-ol

5-tert-butyl-5-nonanol

butan-1-ol

Refernces

• 1、 Althouse et al.. "". . p. 5938,5940. Retrieved 1960.
• 2、 Takao, Koichiro,Akashi, Shin. "Exploring the catalytic activity of Lewis-acidic uranyl complexes in the nucleophilic acyl substitution of acid anhydrides". . p. 12201 - 12207. Retrieved 2017/03/08.
• 3、 Oishi, Shunsuke,Saito, Susumu. "Double molecular recognition with aminoorganoboron complexes: Selective alcoholysis of β-dicarbonyl derivatives". supporting information; experimental part. p. 5395 - 5399. Retrieved 2012/06/18.