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Diethylmalonic acid, 2-nitrophenyl octyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 2-nitrophenyl octyl ester
SpectraBase Compound ID KomNRrrXJ3Z
InChI InChI=1S/C21H31NO6/c1-4-7-8-9-10-13-16-27-19(23)21(5-2,6-3)20(24)28-18-15-12-11-14-17(18)22(25)26/h11-12,14-15H,4-10,13,16H2,1-3H3
InChIKey IYPMHGHMPRPPJF-UHFFFAOYSA-N
Mol Weight 393.48 g/mol
Molecular Formula C21H31NO6
Exact Mass 393.215138 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L1SkpDLajMY
Name Diethylmalonic acid, 2-nitrophenyl octyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 393.215137716 u
Formula C21H31NO6
InChI InChI=1S/C21H31NO6/c1-4-7-8-9-10-13-16-27-19(23)21(5-2,6-3)20(24)28-18-15-12-11-14-17(18)22(25)26/h11-12,14-15H,4-10,13,16H2,1-3H3
InChIKey IYPMHGHMPRPPJF-UHFFFAOYSA-N
Molecular Weight 393.480 g/mol
SMILES CCC(C(OCCCCCCCC)=O)(C(OC1=C(C=CC=C1)N(=O)=O)=O)CC