Methyl 4-methyl-3-oxopentanoate

Name: Methyl 4-methyl-3-oxopentanoate
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CAS No. 42558-54-3
Cat. No. CS-0015396
Purity≥96%
MDL No.MFCD00040499

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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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Methyl 4-methyl-3-oxopentanoate|CS-0015396

Structure of 42558-54-3

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Description

Methyl isobutyrylacetate serves as a key building block in synthetic organic chemistry, featuring a β-keto ester moiety flanked by a branched aliphatic chain. This structure enables efficient enolate formation and facilitates C–C bond construction under mild conditions. The molecule demonstrates robust stability and compatibility with diverse reaction environments, supporting its use in the synthesis of complex carbonyl-containing architectures.

Application

Methyl isobutyrylacetate serves as a versatile β-keto ester building block in synthetic organic chemistry, enabling efficient construction of substituted cyclohexanones and heterocyclic scaffolds via Claisen condensations and aldol-type reactions. Its α,β-unsaturated ester functionality facilitates Michael additions and conjugate functionalizations, while the tert-butyl group provides steric protection and enhanced bench stability. The compound exhibits favorable handling characteristics, moderate volatility, and straightforward purification by distillation or chromatography, making it well-suited for iterative synthesis workflows in medicinal chemistry and process development.

General Information

CAS No. 42558-54-3
Cat. No. CS-0015396
Purity ≥96%
MDL No. MFCD00040499
Storage RT, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₁₂O₃
Molecular Weight 144.17
Synonym(s) Methyl isobutyrylacetate
SMILES CC(C)C(CC(OC)=O)=O

Computational Chemistry Data

TPSA 43.37
LogP 0.7746
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 3

Safety Information

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GHS Pictogram :	GHS No : GHS05
Signal Word : Danger	UN#: 3259
Class : 8	Packing Group : Ⅲ
Hazard Statements : H318
Precautionary Statements : P280-P305+P351+P338-P310

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Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Fatty chain compounds

Key Words

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Methyl 4-methyl-3-oxopentanoate

CAS No. 42558-54-3

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