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Butyldecylmalonic acid, diethyl ester

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 Raman

Butyldecylmalonic acid, diethyl ester
SpectraBase Compound ID DibC0BvuW9j
InChI InChI=1S/C21H40O4/c1-5-9-11-12-13-14-15-16-18-21(17-10-6-2,19(22)24-7-3)20(23)25-8-4/h5-18H2,1-4H3
InChIKey SIUDRBPFBCUUMP-UHFFFAOYSA-N
Mol Weight 356.5 g/mol
Molecular Formula C21H40O4
Exact Mass 356.29266 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID LGyJolH8kIE
Name Butyldecylmalonic acid, diethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 356.292659764 u
Formula C21H40O4
InChI InChI=1S/C21H40O4/c1-5-9-11-12-13-14-15-16-18-21(17-10-6-2,19(22)24-7-3)20(23)25-8-4/h5-18H2,1-4H3
InChIKey SIUDRBPFBCUUMP-UHFFFAOYSA-N
Molecular Weight 356.547 g/mol
SMILES C(OCC)(C(C(OCC)=O)(CCCCCCCCCC)CCCC)=O
Spectrum/Structure Validation Score (Raman) 0.975988