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Phthalic acid, 4-nitrobenzyl octyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 4-nitrobenzyl octyl ester
SpectraBase Compound ID BAszY6TkOcV
InChI InChI=1S/C23H27NO6/c1-2-3-4-5-6-9-16-29-22(25)20-10-7-8-11-21(20)23(26)30-17-18-12-14-19(15-13-18)24(27)28/h7-8,10-15H,2-6,9,16-17H2,1H3
InChIKey IOCNSAKGOYQGMI-UHFFFAOYSA-N
Mol Weight 413.47 g/mol
Molecular Formula C23H27NO6
Exact Mass 413.183838 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5YkcCvhgwfm
Name Phthalic acid, 4-nitrobenzyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 413.183837587 u
Formula C23H27NO6
InChI InChI=1S/C23H27NO6/c1-2-3-4-5-6-9-16-29-22(25)20-10-7-8-11-21(20)23(26)30-17-18-12-14-19(15-13-18)24(27)28/h7-8,10-15H,2-6,9,16-17H2,1H3
InChIKey IOCNSAKGOYQGMI-UHFFFAOYSA-N
Molecular Weight 413.470 g/mol
SMILES C(C1=CC=CC=C1C(=O)OCC1=CC=C(C=C1)N(=O)=O)(OCCCCCCCC)=O