Benzyl tert-butyl malonate

Name: Benzyl tert-butyl malonate
Brand: ChemScene
Availability: InStock
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SDS

CAS No. 72594-86-6
Cat. No. CS-0128412
Purity≥96%
MDL No.MFCD01075175

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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+

An item is classified as a dangerous good if our website displays Hazardous Material (HazMat) information for it.

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General Information

CAS No. 72594-86-6
Cat. No. CS-0128412
Purity ≥96%
MDL No. MFCD01075175
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₄H₁₈O₄
Molecular Weight 250.29
Synonym(s) Benzyl tert-butyl propanedioate
SMILES O=C(OC(C)(C)C)CC(OCC1=CC=CC=C1)=O

Description

Benzyl tert-butyl malonate serves as a key synthon in asymmetric synthesis, featuring a sterically hindered tert-butyl group and a benzyl ester that enables selective deprotonation and subsequent functionalization. This robust scaffold facilitates the construction of complex chiral intermediates under mild conditions.

Application

Benzyl tert-butyl malonate serves as a versatile synthon in synthetic organic chemistry, enabling efficient construction of substituted malonic ester derivatives. Its dual protecting groups—benzyl and tert-butyl—offer orthogonal deprotection options, enhancing flexibility in complex molecule synthesis. The compound exhibits excellent bench stability, facilitates smooth enolization and alkylation reactions, and is compatible with standard functional group manipulations. It functions as a key building block for heterocyclic scaffolds and bioactive molecules in medicinal chemistry workflows.

Synthesis

Route1
- In-stock
  
  40204-26-0
- 75-65-0
- ~84%
- In-stock
  
  72594-86-6
References
- Battersby, Alan R.; Block, Michael H.; Fookes, Christopher J. R.; Harrison, Peter J.; Henderson, Graeme B.; Leeper, Finian J. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992 , # 17 p. 2175 - 2188

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-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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SDS
COA

Computational Chemistry Data

TPSA 52.6
LogP 2.4616
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 4

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Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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