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p-Methoxyphenylcarbonylmalonic acid, ediethyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

p-Methoxyphenylcarbonylmalonic acid, ediethyl ester
SpectraBase Compound ID A9VTSPpBR8A
InChI InChI=1S/C16H21NO6/c1-5-22-14(19)16(3,15(20)23-6-2)13(18)17-11-7-9-12(21-4)10-8-11/h7-10H,5-6H2,1-4H3,(H,17,18)
InChIKey DEFNYJNNZOQYSE-UHFFFAOYSA-N
Mol Weight 323.35 g/mol
Molecular Formula C16H21NO6
Exact Mass 323.136887 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JKVMUBXc2BD
Name p-Methoxyphenylcarbonylmalonic acid, ediethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 323.136887394 u
Formula C16H21NO6
InChI InChI=1S/C16H21NO6/c1-5-22-14(19)16(3,15(20)23-6-2)13(18)17-11-7-9-12(21-4)10-8-11/h7-10H,5-6H2,1-4H3,(H,17,18)
InChIKey DEFNYJNNZOQYSE-UHFFFAOYSA-N
SMILES N(c1ccc(cc1)OC)C(=O)C(C(=O)OCC)(C)C(=O)OCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.894543