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Diethylmalonic acid, 4-cyanophenyl ethyl ester

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Diethylmalonic acid, 4-cyanophenyl ethyl ester
SpectraBase Compound ID BdGs2nNYuYz
InChI InChI=1S/C16H19NO4/c1-4-16(5-2,14(18)20-6-3)15(19)21-13-9-7-12(11-17)8-10-13/h7-10H,4-6H2,1-3H3
InChIKey SVAGHCHZBVMBNK-UHFFFAOYSA-N
Mol Weight 289.33 g/mol
Molecular Formula C16H19NO4
Exact Mass 289.131408 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5kTaGAEuvbc
Name Diethylmalonic acid, 4-cyanophenyl ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 289.131408092 u
Formula C16H19NO4
InChI InChI=1S/C16H19NO4/c1-4-16(5-2,14(18)20-6-3)15(19)21-13-9-7-12(11-17)8-10-13/h7-10H,4-6H2,1-3H3
InChIKey SVAGHCHZBVMBNK-UHFFFAOYSA-N
Molecular Weight 289.331 g/mol
SMILES CCC(C(OCC)=O)(C(OC1=CC=C(C#N)C=C1)=O)CC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.949032