Methyl 3-acetyl-4-isopropoxybenzoate

Name: Methyl 3-acetyl-4-isopropoxybenzoate
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CAS No. 259147-67-6
Cat. No. CS-0171965
Purity≥98%
MDL No.None

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Methyl 3-acetyl-4-isopropoxybenzoate|CS-0171965

Structure of 259147-67-6

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Description

Methyl 3-acetyl-4-isopropoxybenzoate features a benzene ring bearing acetyl and isopropoxy substituents at the meta and para positions relative to the ester group, respectively. This configuration imparts enhanced solubility in organic solvents and stability under standard bench conditions. The molecule integrates readily into synthetic sequences requiring electron-deficient aromatic intermediates, particularly in medicinal chemistry scaffolds and heterocyclic derivatization.

Application

Methyl 3-acetyl-4-isopropoxybenzoate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted aromatic scaffolds. Its acetyl and isopropoxy groups provide orthogonal functional handles for selective transformations, while the methyl ester facilitates downstream derivatization. The compound exhibits excellent bench stability and is compatible with a broad range of standard reaction conditions, including Suzuki coupling and nucleophilic substitution, making it well-suited for medicinal chemistry and process development workflows.

General Information

CAS No. 259147-67-6
Cat. No. CS-0171965
Purity ≥98%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₁₆O₄
Molecular Weight 236.26
Synonym(s) Methyl3-acetyl-4-[(propan-2-yl)oxy]benzoate
SMILES CC(C)OC1=C(C=C(C=C1)C(=O)OC)C(=O)C

Computational Chemistry Data

TPSA 52.6
LogP 2.463
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 4

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-P330-P362-P405-P501

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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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Methyl 3-acetyl-4-isopropoxybenzoate

CAS No. 259147-67-6

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