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(7-oxo-Azepan-2-yl)-malonic acid, diethyl ester

View entire compound with spectra: 1 FTIR

(7-oxo-Azepan-2-yl)-malonic acid, diethyl ester
SpectraBase Compound ID 5lC8s6t06z8
InChI InChI=1S/C13H21NO5/c1-3-18-12(16)11(13(17)19-4-2)9-7-5-6-8-10(15)14-9/h9,11H,3-8H2,1-2H3,(H,14,15)
InChIKey PPMSICHRLXLJKY-UHFFFAOYSA-N
Mol Weight 271.31 g/mol
Molecular Formula C13H21NO5
Exact Mass 271.141973 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DJPLkxyH1oc
Name (7-oxo-Azepan-2-yl)-malonic acid, diethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 271.141972775 u
Formula C13H21NO5
InChI InChI=1S/C13H21NO5/c1-3-18-12(16)11(13(17)19-4-2)9-7-5-6-8-10(15)14-9/h9,11H,3-8H2,1-2H3,(H,14,15)
InChIKey PPMSICHRLXLJKY-UHFFFAOYSA-N
SMILES C1CCCC(NC1=O)C(C(OCC)=O)C(OCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.988776