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

View entire compound with spectra: 1 NMR

Phthalic acid, hexyl 4-methyl-3-nitrobenzyl ester
SpectraBase Compound ID 5Zhv9kBZqME
InChI InChI=1S/C22H25NO6/c1-3-4-5-8-13-28-21(24)18-9-6-7-10-19(18)22(25)29-15-17-12-11-16(2)20(14-17)23(26)27/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3
InChIKey LYGODNUNLQACDL-UHFFFAOYSA-N
Mol Weight 399.44 g/mol
Molecular Formula C22H25NO6
Exact Mass 399.168188 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 12uEnCniJPk
Name Phthalic acid, hexyl 4-methyl-3-nitrobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 399.168187523 u
Formula C22H25NO6
InChI InChI=1S/C22H25NO6/c1-3-4-5-8-13-28-21(24)18-9-6-7-10-19(18)22(25)29-15-17-12-11-16(2)20(14-17)23(26)27/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3
InChIKey LYGODNUNLQACDL-UHFFFAOYSA-N
Molecular Weight 399.443 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OCC=1C=CC(C)=C(C1)N(=O)=O)C(=O)OCCCCCC