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Phthalic acid, butyl 3-methyl-2-nitrobenzyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, butyl 3-methyl-2-nitrobenzyl ester
SpectraBase Compound ID 3pmbr3VvPvy
InChI InChI=1S/C20H21NO6/c1-3-4-12-26-19(22)16-10-5-6-11-17(16)20(23)27-13-15-9-7-8-14(2)18(15)21(24)25/h5-11H,3-4,12-13H2,1-2H3
InChIKey JTOFAZRKIYOMJV-UHFFFAOYSA-N
Mol Weight 371.39 g/mol
Molecular Formula C20H21NO6
Exact Mass 371.136887 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HiPsw6PwCL7
Name Phthalic acid, butyl 3-methyl-2-nitrobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 371.136887394 u
Formula C20H21NO6
InChI InChI=1S/C20H21NO6/c1-3-4-12-26-19(22)16-10-5-6-11-17(16)20(23)27-13-15-9-7-8-14(2)18(15)21(24)25/h5-11H,3-4,12-13H2,1-2H3
InChIKey JTOFAZRKIYOMJV-UHFFFAOYSA-N
Molecular Weight 371.389 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OCC=1C=CC=C(C)C1N(=O)=O)C(=O)OCCCC