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

View entire compound with spectra: 1 NMR

Phthalic acid, 3-methyl-2-nitrobenzyl pentyl ester
SpectraBase Compound ID BYSI0gg5GbJ
InChI InChI=1S/C21H23NO6/c1-3-4-7-13-27-20(23)17-11-5-6-12-18(17)21(24)28-14-16-10-8-9-15(2)19(16)22(25)26/h5-6,8-12H,3-4,7,13-14H2,1-2H3
InChIKey ASOUGQDMHOQHJU-UHFFFAOYSA-N
Mol Weight 385.42 g/mol
Molecular Formula C21H23NO6
Exact Mass 385.152537 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C0J3cwCLgy3
Name Phthalic acid, 3-methyl-2-nitrobenzyl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 385.152537459 u
Formula C21H23NO6
InChI InChI=1S/C21H23NO6/c1-3-4-7-13-27-20(23)17-11-5-6-12-18(17)21(24)28-14-16-10-8-9-15(2)19(16)22(25)26/h5-6,8-12H,3-4,7,13-14H2,1-2H3
InChIKey ASOUGQDMHOQHJU-UHFFFAOYSA-N
Molecular Weight 385.416 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OCC=1C=CC=C(C)C1N(=O)=O)C(=O)OCCCCC