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

View entire compound with spectra: 1 NMR

Phthalic acid, decyl 3-methyl-4-nitrobenzyl ester
SpectraBase Compound ID KJK9HUk1G85
InChI InChI=1S/C26H33NO6/c1-3-4-5-6-7-8-9-12-17-32-25(28)22-13-10-11-14-23(22)26(29)33-19-21-15-16-24(27(30)31)20(2)18-21/h10-11,13-16,18H,3-9,12,17,19H2,1-2H3
InChIKey WVIBIHFVPMCMNT-UHFFFAOYSA-N
Mol Weight 455.6 g/mol
Molecular Formula C26H33NO6
Exact Mass 455.230788 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DrIHhyGth22
Name Phthalic acid, decyl 3-methyl-4-nitrobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 455.230787781 u
Formula C26H33NO6
InChI InChI=1S/C26H33NO6/c1-3-4-5-6-7-8-9-12-17-32-25(28)22-13-10-11-14-23(22)26(29)33-19-21-15-16-24(27(30)31)20(2)18-21/h10-11,13-16,18H,3-9,12,17,19H2,1-2H3
InChIKey WVIBIHFVPMCMNT-UHFFFAOYSA-N
Molecular Weight 455.551 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OCC=1C=CC(=C(C)C1)N(=O)=O)C(=O)OCCCCCCCCCC