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Phthalic acid, 2-(4-nitrophenoxy)ethyl pentyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 2-(4-nitrophenoxy)ethyl pentyl ester
SpectraBase Compound ID oXG1nJRaNP
InChI InChI=1S/C21H23NO7/c1-2-3-6-13-28-20(23)18-7-4-5-8-19(18)21(24)29-15-14-27-17-11-9-16(10-12-17)22(25)26/h4-5,7-12H,2-3,6,13-15H2,1H3
InChIKey IUDXMMRWJGLIIY-UHFFFAOYSA-N
Mol Weight 401.42 g/mol
Molecular Formula C21H23NO7
Exact Mass 401.147452 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LJgD8xLsfdd
Name Phthalic acid, 2-(4-nitrophenoxy)ethyl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 401.147452078 u
Formula C21H23NO7
InChI InChI=1S/C21H23NO7/c1-2-3-6-13-28-20(23)18-7-4-5-8-19(18)21(24)29-15-14-27-17-11-9-16(10-12-17)22(25)26/h4-5,7-12H,2-3,6,13-15H2,1H3
InChIKey IUDXMMRWJGLIIY-UHFFFAOYSA-N
Molecular Weight 401.415 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OCCOC1=CC=C(C=C1)N(=O)=O)C(=O)OCCCCC