tert-Butyl benzoate

Base Information

• Chemical Name: tert-Butyl benzoate
• CAS No.: 774-65-2
• Molecular Formula: C11H14 O2
• Molecular Weight: 178.231
• Hs Code.: 2916310090
• European Community (EC) Number: 212-267-2
• NSC Number: 42534
• UNII: ZWY8SFF36W
• DSSTox Substance ID: DTXSID50228111
• Nikkaji Number: J47.832F
• Wikidata: Q27115765
• Metabolomics Workbench ID: 54909
• Mol file: 774-65-2.mol

Synonyms:tert-Butyl benzoate;774-65-2;Benzoic acid tert-butyl ester;t-butyl benzoate;1,1-Dimethylethyl benzoate;Trimethylcarbinol benzoate;tert-butylbenzoate;Benzoic acid 1,1-dimethylethyl ester;Benzoic acid, 1,1-dimethylethyl ester;ZWY8SFF36W;Benzoic acid t-butyl ester;Benzoic acid, tert-butyl ester;EINECS 212-267-2;NSC-42534;AI3-10557;tertbutyl benzoate;tert.-Butyl benzoate;Benzoic acid tert-butyl;UNII-ZWY8SFF36W;2-benzoyloxy-2-methylpropane;SCHEMBL260960;Benzioic acid tert-butyl ester;CHEBI:34034;DTXSID50228111;Benzoic acid,1-dimethylethyl ester;NSC42534;MFCD00048244;NSC 42534;AKOS009158348;BS-23853;B0067;CS-0154844;FT-0632938;D81801;Q27115765

Chemical Property of tert-Butyl benzoate

Chemical Property:

• Refractive Index: 1.4900-1.4920
• Boiling Point: 54 °C / 1mmHg
• Flash Point: 100.4oC
• PSA: 26.30000
• Density: 1 g/cm3
• LogP: 2.64190
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 173

Purity/Quality:

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

tert-Butyl Benzoate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)C1=CC=CC=C1

Technology Process of tert-Butyl benzoate

There total 166 articles about tert-Butyl benzoate 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: 86.0%

benzoic acid ethyl ester (93-89-0,99341-95-4) + tert-butyl alcohol (75-65-0) → benzoic acid tert-butyl ester (774-65-2) + benzyl alcohol (100-51-6,185532-71-2)

Guidance literature:

With potassium tert-butylate; hydrogen; C₁₆H₂₆BrN₃Ru; at 30 ℃; for 5h; under 7600.51 Torr; Autoclave; Green chemistry;

DOI:10.1055/s-0037-1611794

Reference yield:

2,2,2-trichloroacetophenone (2902-69-4) + tert-butyl alcohol (75-65-0) → 2,2-dichloroacetophenone (2648-61-5) + benzoic acid tert-butyl ester (774-65-2) + tert-butyl phenylglyoxylate (7332-98-1)

Guidance literature:

at 25 ℃; for 1h; Product distribution; Mechanism; Irradiation;

DOI:10.1021/jo01312a006

Reference yield:

tert.-butylhydroperoxide (75-91-2) + dibenzyl ether (103-50-4) → tert-Butyl peroxybenzoate (614-45-9) + benzoic acid tert-butyl ester (774-65-2) + benzoic acid benzyl ester (120-51-4) + benzyl alcohol (100-51-6,185532-71-2)

Guidance literature:

With aluminum tri-tert-butoxide; In benzene; at 20 ℃; for 96h; Further byproducts given;

upstream raw materials:

di-tert-butyl peroxide

benzaldehyde

benzoyl chloride

tert-butyl alcohol

Downstream raw materials:

benzoic acid methyl ester

tert-butyl alcohol

tert-butyl methyl ether

benzoic acid

Refernces

• 1、 Stanton,Gagne. "The remarkable catalytic activity of alkali-metal alkoxide clusters in the ester interchange reaction [21]". . p. 5075 - 5076. Retrieved 1997.
• 2、 Gan, Shaoyan,Shi, Lei,Song, Lijuan,Yin, Jingru,Yu, Zhiyou. "A one-pot and two-stage Baeyer-Villiger reaction using 2,2′-diperoxyphenic acid under biomolecule-compatible conditions?". supporting information. p. 2232 - 2239. Retrieved 2022/04/03.
• 3、 Barbasiewicz, Micha?,Tryniszewski, Micha?. "Gram-Scale Preparation of Acyl Fluorides and Their Reactions with Hindered Nucleophiles". . . Retrieved 2021/11/30.