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Phthalic acid, 3-methoxy-4-nitrobenzyl pentyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 3-methoxy-4-nitrobenzyl pentyl ester
SpectraBase Compound ID CNc492M27KJ
InChI InChI=1S/C21H23NO7/c1-3-4-7-12-28-20(23)16-8-5-6-9-17(16)21(24)29-14-15-10-11-18(22(25)26)19(13-15)27-2/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3
InChIKey NMDVSUSBWNUGCD-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 ENBcJGSbl7a
Name Phthalic acid, 3-methoxy-4-nitrobenzyl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 401.147452078 u
Formula C21H23NO7
InChI InChI=1S/C21H23NO7/c1-3-4-7-12-28-20(23)16-8-5-6-9-17(16)21(24)29-14-15-10-11-18(22(25)26)19(13-15)27-2/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3
InChIKey NMDVSUSBWNUGCD-UHFFFAOYSA-N
Molecular Weight 401.415 g/mol
SMILES C(C1=CC=CC=C1C(=O)OCC1=CC(=C(C=C1)N(=O)=O)OC)(OCCCCC)=O