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Phthalic acid, heptyl 4-methyl-3-nitrobenzyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, heptyl 4-methyl-3-nitrobenzyl ester
SpectraBase Compound ID 2Krbfr3Yo71
InChI InChI=1S/C23H27NO6/c1-3-4-5-6-9-14-29-22(25)19-10-7-8-11-20(19)23(26)30-16-18-13-12-17(2)21(15-18)24(27)28/h7-8,10-13,15H,3-6,9,14,16H2,1-2H3
InChIKey WVORHNIIDKACQP-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 L5TucRiGFkQ
Name Phthalic acid, heptyl 4-methyl-3-nitrobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 413.183837587 u
Formula C23H27NO6
InChI InChI=1S/C23H27NO6/c1-3-4-5-6-9-14-29-22(25)19-10-7-8-11-20(19)23(26)30-16-18-13-12-17(2)21(15-18)24(27)28/h7-8,10-13,15H,3-6,9,14,16H2,1-2H3
InChIKey WVORHNIIDKACQP-UHFFFAOYSA-N
Molecular Weight 413.470 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OCC=1C=CC(C)=C(C1)N(=O)=O)C(=O)OCCCCCCC