tert-Butyl propionate

Base Information

• Chemical Name: tert-Butyl propionate
• CAS No.: 20487-40-5
• Molecular Formula: C7H14 O2
• Molecular Weight: 130.187
• Hs Code.: 2915509000
• European Community (EC) Number: 606-566-0
• UNII: 43953CC10D
• DSSTox Substance ID: DTXSID20174459
• Nikkaji Number: J100.394A
• Wikidata: Q27258627
• Mol file: 20487-40-5.mol

Synonyms:tert-Butyl propionate;20487-40-5;tert-butyl propanoate;t-Butyl propanoate;Propanoic acid, 1,1-dimethylethyl ester;1,1-Dimethylethyl propionate;tert-?Butyl propionate;Propionic acid, tert-butyl ester;t-butyl propionate;Propionic Acid tert-Butyl Ester;UNII-43953CC10D;43953CC10D;propanoic acid t butyl ester;SCHEMBL63935;1,1-Dimethylethyl propanoate;tert-Butyl propionate, 99%;C2H5C(O)OC(CH3)3;AMY3894;DTXSID20174459;MFCD00009304;AKOS009156953;B3327;CS-0188223;FT-0638004;D89002;2-HYDROXY-3-PHENYL-PROPIONICACIDMETHYLESTER;tert-Butyl propionate, puriss., >=98.5% (GC);J-013353;Q27258627

Chemical Property of tert-Butyl propionate

Chemical Property:

• Vapor Pressure: 14.5mmHg at 25°C
• Melting Point: -80.46°C (estimate)
• Refractive Index: n20/D 1.393(lit.)
• Boiling Point: 121.5°Cat760mmHg
• Flash Point: 25.4°C
• PSA: 26.30000
• Density: 0.881g/cm³
• LogP: 1.73810
• XLogP3: 1.6
• 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:

98%,99%, ^*data from raw suppliers

tert-Butyl Propionate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F,Xi
• Statements: 10-36/37/38-11
• Safety Statements: 16-36/37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(=O)OC(C)(C)C

Technology Process of tert-Butyl propionate

There total 4 articles about tert-Butyl propionate 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: 50.0%

propionic acid anhydride (123-62-6) + tert-butyl alcohol (75-65-0) → diethyl-2,6-methyl-4-pyridine (54119-31-2) + 5-methyl-4-hexen-3-one (13905-10-7) + tert-butyl propionate (20487-40-5) + dihydro-2,3-ethyl-6-trimethyl-2,2,5-pyrone-4 (109749-63-5)

Guidance literature:

With ammonium hydroxide; methanesulfonic acid; at 85 ℃; Further byproducts given;

Reference yield: 37.0%

bromopentacarbonylmanganese(I) (14516-54-2) + triethyl borane (97-94-9) + potassium tert-butylate (865-47-4) → tert-butyl propionate (20487-40-5) + pentan-3-one (96-22-0)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 16h; Sealed tube;

DOI:10.1021/acs.organomet.0c00781

Reference yield:

tert.-butylhydroperoxide (75-91-2) + 2,3-Pentanedione (600-14-6) + aluminum tri-tert-butoxide (556-91-2) → acetic acid tert-butyl ester (540-88-5) + tert-butyl peroxyacetate (107-71-1) + tert-butyl propionate (20487-40-5) + tert-butyl peroxy propionate (14206-05-4) + tert-butyl alcohol (75-65-0)

Guidance literature:

In benzene; at 20 ℃; for 20h; Product distribution; Mechanism; other α-diketones;

upstream raw materials:

tert.-butylhydroperoxide

2,3-Pentanedione

aluminum tri-tert-butoxide

propionic acid anhydride

Downstream raw materials:

2-nitropropanoic acid tert-butyl ester

1-Carbo-tert.-butoxycyclohexa-1,4-dien

(2S,3S)-(E)-tert-butyl 3-hydroxy-2-methyl-5-phenylpent-4-enoate

(2R,3R)-(E)-tert-butyl 3-hydroxy-2-methyl-5-phenylpent-4-enoate

Refernces

• 1、 Yu, Shichao,Chie, Yu-Ming,Zhang, Xumu. "Highly regioselective and rapid hydroformylation of alkyl acrylates catalyzed by a rhodium complex with a tetraphosphorus ligand". experimental part. p. 537 - 540. Retrieved 2009/11/30.
• 2、 Graindorge, Herve,Roussel, Christian. "Acylations des cetones α-β-ethyleniques catalysees par les acides sulfoniques : synthese concomitante de sels de pyrylium et de dihydro-2,3-pyrones-4". . p. 454 - 458. Retrieved 2007/10/02.