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Phthalic acid, 3,5-dinitrobenzyl pentyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 3,5-dinitrobenzyl pentyl ester
SpectraBase Compound ID GEndzxzbxGx
InChI InChI=1S/C20H20N2O8/c1-2-3-6-9-29-19(23)17-7-4-5-8-18(17)20(24)30-13-14-10-15(21(25)26)12-16(11-14)22(27)28/h4-5,7-8,10-12H,2-3,6,9,13H2,1H3
InChIKey GRIFJXMQVWPEGF-UHFFFAOYSA-N
Mol Weight 416.39 g/mol
Molecular Formula C20H20N2O8
Exact Mass 416.121966 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HnEv4EhfV8l
Name Phthalic acid, 3,5-dinitrobenzyl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 416.121965604 u
Formula C20H20N2O8
InChI InChI=1S/C20H20N2O8/c1-2-3-6-9-29-19(23)17-7-4-5-8-18(17)20(24)30-13-14-10-15(21(25)26)12-16(11-14)22(27)28/h4-5,7-8,10-12H,2-3,6,9,13H2,1H3
InChIKey GRIFJXMQVWPEGF-UHFFFAOYSA-N
Molecular Weight 416.386 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OCC=1C=C(C=C(N(=O)=O)C1)N(=O)=O)C(=O)OCCCCC