tert-Butyl 4-acetylbenzoate

Name: tert-Butyl 4-acetylbenzoate
Brand: ChemScene
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CAS No. 105580-41-4
Cat. No. CS-W023005
Purity≥98%
MDL No.MFCD17676586

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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General Information

CAS No. 105580-41-4
Cat. No. CS-W023005
Purity ≥98%
MDL No. MFCD17676586
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₁₆O₃
Molecular Weight 220.26
Synonym(s) 4-Acetyl-benzoic acid tert-butyl ester
SMILES O=C(OC(C)(C)C)C1=CC=C(C(C)=O)C=C1

Description

tert-Butyl 4-acetylbenzoate features a sterically hindered tert-butyl ester paired with a para-acetyl-substituted aromatic ring, enabling stable incorporation into complex synthetic sequences. This bench-stable derivative facilitates direct access to functionalized benzoic acid analogs under standard conditions.

Application

tert-Butyl 4-acetylbenzoate serves as a versatile synthetic intermediate for the construction of functionalized aromatic scaffolds. Its acetyl group enables direct electrophilic substitution or enolization-based transformations, while the tert-butyl ester provides steric protection and facilitates mild deprotection under acidic conditions. The molecule exhibits excellent bench stability and simplifies purification in multi-step sequences, making it well-suited for medicinal chemistry and process development workflows.

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 43.37
LogP 2.8445
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Ketone

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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tert-Butyl 4-acetylbenzoate

CAS No. 105580-41-4

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