Octan-2-yl 2-cyanoacetate

Name: Octan-2-yl 2-cyanoacetate
Brand: ChemScene
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CAS No. 52688-08-1
Cat. No. CS-0152305
Purity≥98%
MDL No.MFCD00236390

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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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Structure of 52688-08-1

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Description

Octan-2-yl 2-cyanoacetate features a sterically hindered alkyl chain paired with a reactive cyanoacetate ester, enabling efficient incorporation into Michael addition cascades. This bench-stable derivative facilitates the construction of complex heterocycles under mild conditions, offering enhanced solubility in organic media and predictable reactivity in synthetic sequences.

Application

Octan-2-yl 2-cyanoacetate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to α-cyano ester derivatives through standard hydrolysis and decarboxylation sequences. Its alkyl chain provides favorable solubility and bench stability, while the nitrile and ester functionalities offer orthogonal reactivity for subsequent transformations such as nucleophilic additions, cyclizations, and heterocycle formation. This compound functions reliably in multistep synthesis workflows requiring controlled functional group handling and high reproducibility.

General Information

CAS No. 52688-08-1
Cat. No. CS-0152305
Purity ≥98%
MDL No. MFCD00236390
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₁₉NO₂
Molecular Weight 197.27
Synonym(s) octan-2-yl cyanoacetate
SMILES CCCCCCC(C)OC(=O)CC#N

Computational Chemistry Data

TPSA 50.09
LogP 2.80218
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 7

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

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Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Fatty chain compounds

Key Words

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Octan-2-yl 2-cyanoacetate

CAS No. 52688-08-1

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