5406-57-5

Basic information

• Product Name: ETHYL 4-TERT-BUTYLBENZOATE
• Synonyms: ETHYL 4-TERT-BUTYLBENZOATE;RARECHEM AL BI 0269;ethyl 4-(1,1-dimethylethyl)benzoate;Ethyl 4-trans-butylbenzoate;ETHYL-P-TERT-BUTYL BENZOATE
• CAS NO: 5406-57-5
• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28
• EINECS: 226-465-1
• Product Categories: Pharmaceutical Intermediates;Aromatic Esters
• Mol File: 5406-57-5.mol
• Article Data: 22

Chemical Properties

• Boiling Point: 137 °C
• Flash Point: 122.9°C
• Appearance: /
• Density: 0.979g/cm³
• Vapor Pressure: 0.00437mmHg at 25°C
• Refractive Index: 1.491
• CAS DataBase Reference: ETHYL 4-TERT-BUTYLBENZOATE(CAS DataBase Reference)
• NIST Chemistry Reference: ETHYL 4-TERT-BUTYLBENZOATE(5406-57-5)
• EPA Substance Registry System: ETHYL 4-TERT-BUTYLBENZOATE(5406-57-5)

Safety Data

• Statements: 36/37/38
• Safety Statements: 26-36/37/39
• Hazardous Substances Data: 5406-57-5(Hazardous Substances Data)

Usage

Definition

ChEBI: A benzoate ester obtained by the formal condensation of 4-tert-butylbenzoic acid with ethanol.

InChI:InChI=1/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3

Upstream product

• 64-17-5 ethanol 
• 98-73-7 4-(1,1-dimethylethyl)benzoic acid 
• 93-89-0 benzoic acid ethyl ester 
• 89379-02-2 tert-butylmercury iodide 
• 558-17-8 tert-Butyl iodide 
• 98-51-1 4-tert-butyltoluene 
• 63488-10-8 4-tert-butylmagnesium bromide 
• 541-41-3 chloroformic acid ethyl ester 
• 5798-75-4 Ethyl 4-bromobenzoate 
• 677-22-5 tert-butylmagnesium chloride 
• 383-63-1 ethyl trifluoroacetate, 
• 939-97-9 4-tert-Butylbenzaldehyde 
• 877-65-6 p-tert-butylbenzyl alcohol 
• 1710-98-1 p-tert-butyl benzoyl chloride 

Downstream Products

• 861097-42-9 Hydroxy-(4-tert.-butyl-phenyl)-di-m-tolyl-methan 
• 224040-76-0 1-[4-(1,1-dimethylethyl)-phenyl]-2-(pyridin-4-yl)ethanone 
• 125952-12-7 4-tert-butyl-1-(1-ethoxyvinyl)benzene 
• 943-27-1 4'-t-butylacetophenone 
• 139259-71-5 butyl p-tert-butylbenzohydroxamate 
• 139259-81-7 butyl N-chloro-p-tert-butylbenzohydroxamate 
• 145142-71-8 N-(acetoxy)-butoxy-4-(tert-butul)benzamide 
• 1309382-87-3 1-(2-chloro-5-thiazolylmethyl)-3-methyl-5-(-4-tert-butyl benzamido)-1,3,5-hexahydrotriazine-2-N-nitroimine 
• 1204427-34-8 1-(4-tert-butyl-phenyl)-3-(6-methoxy-naphthalen-2-yl)-propane-1,3-dione 
• 896721-25-8 1-(4-tert-butylphenyl)-3-(naphthalene-2-yl)propane-1,3-dione 
• 1616796-33-8 3,3'-(2,6-dimethylpyridine-3,5-diyl)bis(1-(4-(tert-butyl)phenyl)propane-1,3-dione) 

Relevant articles and documents

Remarkably Efficient Iridium Catalysts for Directed C(sp2)-H and C(sp3)-H Borylation of Diverse Classes of Substrates

Here we describe the discovery of a new class of C-H borylation catalysts and their use for regioselective C-H borylation of aromatic, heteroaromatic, and aliphatic systems. The new catalysts have Ir-C(thienyl) or Ir-C(furyl) anionic ligands instead of the diamine-type neutral chelating ligands used in the standard C-H borylation conditions. It is reported that the employment of these newly discovered catalysts show excellent reactivity and ortho-selectivity for diverse classes of aromatic substrates with high isolated yields. Moreover, the catalysts proved to be efficient for a wide number of aliphatic substrates for selective C(sp3)-H bond borylations. Heterocyclic molecules are selectively borylated using the inherently elevated reactivity of the C-H bonds. A number of late-stage C-H functionalization have been described using the same catalysts. Furthermore, we show that one of the catalysts could be used even in open air for the C(sp2)-H and C(sp3)-H borylations enabling the method more general. Preliminary mechanistic studies suggest that the active catalytic intermediate is the Ir(bis)boryl complex, and the attached ligand acts as bidentate ligand. Collectively, this study underlines the discovery of new class of C-H borylation catalysts that should find wide application in the context of C-H functionalization chemistry.

Microwave-assisted synthesis method for ethylation reaction

The invention relates to a microwave-assisted synthesis method for an ethylation reaction. The method is characterized in that a reaction substrate is in an organic solvent, trifluoroacetic acid ethyl ester is taken as an ethylation reagent, in the presence of an alkali, microwave-assisted heating is carried out for 2 minutes, and a corresponding ethylation product can be obtained. The invention provides a new method for the ethylation reaction. The reaction rate of the method is several times higher than that of a traditional method, the operation is simple and convenient, the cost is low, the reaction time is short, the application range of the substrate is wide, the use of the expensive or hypertoxic ethylation reagent can also be avoided, and the method has higher application value.

Construction of Esters through Sulfuryl Fluoride (SO 2 F 2) Mediated Dehydrative Coupling of Carboxylic Acids with Alcohols at Room Temperature

A facile method for the construction of esters through dehydrative coupling of carboxylic acids with alcohols is developed. The reactions are mediated by sulfuryl fluoride (SO 2 F 2) at room temperature and proceed with high efficiency. The method has several advantages including broad substrate scope, mild conditions, excellent functional group compatibility and affords high yields, even on gram scale.