Propyl pivalate

Base Information

• Chemical Name: Propyl pivalate
• CAS No.: 5129-35-1
• Molecular Formula: C8H16 O2
• Molecular Weight: 144.214
• Hs Code.: 2915900090
• European Community (EC) Number: 834-927-4
• DSSTox Substance ID: DTXSID20199283
• Nikkaji Number: J3.484.364C
• Wikidata: Q83072184
• Mol file: 5129-35-1.mol

Synonyms:Propyl pivalate;propyl 2,2-dimethylpropanoate;5129-35-1;n-Propyl pivalate;Pivalic acid propyl ester;Propanoic acid, 2,2-dimethyl-, propyl ester;propyl2,2-dimethylpropanoate;SCHEMBL204763;DTXSID20199283;QMKUYPGVVVLYSR-UHFFFAOYSA-N;AKOS008132166;Propyl 2,2-dimethylpropanoate, AldrichCPR;EN300-65485

Chemical Property of Propyl pivalate

Chemical Property:

• Vapor Pressure: 5.3mmHg at 25°C
• Boiling Point: 143.6°Cat760mmHg
• Flash Point: 39.1°C
• PSA: 26.30000
• Density: 0.878g/cm³
• LogP: 1.98570
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 111

Purity/Quality:

99% ^*data from raw suppliers

propyl2,2-dimethylpropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCOC(=O)C(C)(C)C

Technology Process of Propyl pivalate

There total 4 articles about Propyl 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: 95.0%

propan-1-ol (71-23-8) + pivaloyl chloride (3282-30-2) → propyl 2,2-dimethylpropanoate (5129-35-1)

Guidance literature:

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

DOI:10.1246/cl.2007.732

Reference yield:

propan-1-ol (71-23-8) + Trimethylacetic acid (75-98-9) → propyl 2,2-dimethylpropanoate (5129-35-1)

Guidance literature:

With sulfuric acid; In 1,4-dioxane; at 60 ℃; Rate constant; Equilibrium constant;

Reference yield:

propan-1-ol (71-23-8) + Methyl pivalate (598-98-1) → propyl 2,2-dimethylpropanoate (5129-35-1)

Guidance literature:

With Candida antarctica lipase B (wild type) immobilized on Accurel MP 1000 - 1500 μm; In di-isopropyl ether; at 30 ℃; Reagent/catalyst; Kinetics; Enzymatic reaction;

DOI:10.1016/j.molcatb.2009.11.016

upstream raw materials:

propan-1-ol

pivaloyl chloride

Trimethylacetic acid

Methyl pivalate

Downstream raw materials:

propan-1-ol

Trimethylacetic acid

Refernces

• 1、 Syren, Per-Olof,Lindgren, Ebba,Hoeffken, Hans Wolfgang,Branneby, Cecilia,Maurer, Steffen,Hauer, Bernhard,Hult, Karl. "Increased activity of enzymatic transacylation of acrylates through rational design of lipases". experimental part. p. 3 - 10. Retrieved 2011/02/22.
• 2、 Vojtko, J.. "Determination of Organic Acid Structure Effect on the Equilibrium Constant of Esterification". . p. 1227 - 1235. Retrieved 2007/10/02.