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Phthalic acid, 3,5-dinitrobenzyl hexyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 3,5-dinitrobenzyl hexyl ester
SpectraBase Compound ID IRKVqhWMzsl
InChI InChI=1S/C21H22N2O8/c1-2-3-4-7-10-30-20(24)18-8-5-6-9-19(18)21(25)31-14-15-11-16(22(26)27)13-17(12-15)23(28)29/h5-6,8-9,11-13H,2-4,7,10,14H2,1H3
InChIKey RYVFVTNEHCYLFO-UHFFFAOYSA-N
Mol Weight 430.41 g/mol
Molecular Formula C21H22N2O8
Exact Mass 430.137616 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I1XUAnpXYAn
Name Phthalic acid, 3,5-dinitrobenzyl hexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 430.137615668 u
Formula C21H22N2O8
InChI InChI=1S/C21H22N2O8/c1-2-3-4-7-10-30-20(24)18-8-5-6-9-19(18)21(25)31-14-15-11-16(22(26)27)13-17(12-15)23(28)29/h5-6,8-9,11-13H,2-4,7,10,14H2,1H3
InChIKey RYVFVTNEHCYLFO-UHFFFAOYSA-N
Molecular Weight 430.413 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OCC=1C=C(C=C(N(=O)=O)C1)N(=O)=O)C(=O)OCCCCCC