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167533

Sigma-Aldrich

Methyl 4-tert-butylbenzoate

99%

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About This Item

Linear Formula:
(CH3)3CC6H4CO2CH3
CAS Number:
26537-19-9
Molecular Weight:
192.25
EC Number:
247-768-5
MDL number:
MFCD00008835
UNSPSC Code:
12352100
PubChem Substance ID:
24850215
NACRES:
NA.22

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

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.

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

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

Storage Class

10 - Combustible liquids

wgk_germany

WGK 3

flash_point_f

270.5 °F

flash_point_c

132.5 °C

ppe

Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Sigma-Aldrich

117374

4′-Methoxyacetophenone

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)
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

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