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Phthalic acid, decyl 4-nitrobenzyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, decyl 4-nitrobenzyl ester
SpectraBase Compound ID CVs9DjCPPnJ
InChI InChI=1S/C25H31NO6/c1-2-3-4-5-6-7-8-11-18-31-24(27)22-12-9-10-13-23(22)25(28)32-19-20-14-16-21(17-15-20)26(29)30/h9-10,12-17H,2-8,11,18-19H2,1H3
InChIKey PLEKPRPWVXSJGH-UHFFFAOYSA-N
Mol Weight 441.52 g/mol
Molecular Formula C25H31NO6
Exact Mass 441.215138 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Kx6i8F5FTwC
Name Phthalic acid, decyl 4-nitrobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 441.215137716 u
Formula C25H31NO6
InChI InChI=1S/C25H31NO6/c1-2-3-4-5-6-7-8-11-18-31-24(27)22-12-9-10-13-23(22)25(28)32-19-20-14-16-21(17-15-20)26(29)30/h9-10,12-17H,2-8,11,18-19H2,1H3
InChIKey PLEKPRPWVXSJGH-UHFFFAOYSA-N
Molecular Weight 441.524 g/mol
SMILES C(C1=CC=CC=C1C(=O)OCC1=CC=C(C=C1)N(=O)=O)(OCCCCCCCCCC)=O