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167533

Sigma-Aldrich

Methyl 4-tert-butylbenzoate

99%

Linear Formula:
(CH3)3CC6H4CO2CH3
CAS Number:
Molecular Weight:
192.25
EC Number:
MDL number:
PubChem Substance ID:
NACRES:
NA.22

Quality Level

assay

99%

form

liquid

refractive index

n20/D 1.51 (lit.)

bp

122-124 °C/9 mmHg (lit.)

density

0.995 g/mL at 25 °C (lit.)

SMILES string

COC(=O)c1ccc(cc1)C(C)(C)C

InChI

1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3

InChI key

UPIJOAFHOIWPLT-UHFFFAOYSA-N

Related Categories

General description

Methyl 4-tert-butylbenzoate undergoes Claisen condensation reaction with 4-methoxyacetophenone to give avobenzone, an ingredient of sunscreen products.

Application

Methyl 4-tert-butylbenzoate was used in the synthesis of tris(4-tert-butylphenyl)methyl chloride.

Packaging

25 g in glass bottle

Pictograms

Exclamation mark

Signal Word

Warning

Hazard Statements

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

270.5 °F

Flash Point(C)

132.5 °C

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificate of Analysis

Enter Lot Number to search for Certificate of Analysis (COA).

Certificate of Origin

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Guoqing Zhang et al.
Journal of the American Chemical Society, 132(7), 2160-2162 (2010-01-30)
Difluoroboron avobenzone (BF(2)AVB), a simple boron complex of a commercial sunscreen product, exhibits morphology-dependent emission and mechanochromic luminescence in the solid state. When scratched, smeared, or even gently touched, the emission color of BF(2)AVB films is significantly red-shifted under UV
The tris (4- tert-butylphenyl) methyl group: a bulky substituant for effective regioselective difunctionalisation of cyclomaltohexaose.
Armspach D and Matt D.
Carbohydrate Research, 310(1), 129-133 (1998)

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