Ethyl 5,5-dimethyl-3-oxohexanoate

Name: Ethyl 5,5-dimethyl-3-oxohexanoate
Brand: ChemScene
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CAS No. 5435-91-6
Cat. No. CS-0122093
Purity≥95%
MDL No.MFCD03844434

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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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Ethyl 5,5-dimethyl-3-oxohexanoate|CS-0122093

Structure of 5435-91-6

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Description

Ethyl 5,5-dimethyl-3-oxohexanoate features a sterically hindered β-keto ester core that enables reliable enolization and controlled aldol condensation. The geminal dimethyl groups stabilize the enolate intermediate while enhancing solubility in polar organic solvents. This compound integrates efficiently into multistep synthesis sequences requiring regioselective carbon-carbon bond formation under mild conditions.

Application

Ethyl 5,5-dimethyl-3-oxohexanoate serves as a versatile building block in synthetic organic chemistry, enabling efficient construction of substituted cyclohexanones and heterocyclic scaffolds. Its α,α-dimethyl ketone functionality provides enhanced steric control and stability, while the ester group facilitates selective transformations. The compound exhibits excellent bench stability and compatibility with standard functional group manipulations, making it well-suited for iterative synthesis workflows in medicinal chemistry and process development.

General Information

CAS No. 5435-91-6
Cat. No. CS-0122093
Purity ≥95%
MDL No. MFCD03844434
Storage RT, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₀H₁₈O₃
Molecular Weight None
Synonym(s) Hexanoic acid, 5,5-dimethyl-3-oxo-, ethyl ester
SMILES CC(C)(C)CC(CC(OCC)=O)=O

Computational Chemistry Data

TPSA 43.37
LogP 1.9449
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 4

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H312-H332
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P501

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Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Fatty chain compounds

Key Words

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Ethyl 5,5-dimethyl-3-oxohexanoate

CAS No. 5435-91-6

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