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

View entire compound with spectra: 1 NMR

Phthalic acid, 3-methyl-2-nitrobenzyl octyl ester
SpectraBase Compound ID 8f5XQXWsNfm
InChI InChI=1S/C24H29NO6/c1-3-4-5-6-7-10-16-30-23(26)20-14-8-9-15-21(20)24(27)31-17-19-13-11-12-18(2)22(19)25(28)29/h8-9,11-15H,3-7,10,16-17H2,1-2H3
InChIKey NJTXWVHQEGRVJC-UHFFFAOYSA-N
Mol Weight 427.5 g/mol
Molecular Formula C24H29NO6
Exact Mass 427.199488 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Bfn5qmaIguo
Name Phthalic acid, 3-methyl-2-nitrobenzyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 427.199487652 u
Formula C24H29NO6
InChI InChI=1S/C24H29NO6/c1-3-4-5-6-7-10-16-30-23(26)20-14-8-9-15-21(20)24(27)31-17-19-13-11-12-18(2)22(19)25(28)29/h8-9,11-15H,3-7,10,16-17H2,1-2H3
InChIKey NJTXWVHQEGRVJC-UHFFFAOYSA-N
Molecular Weight 427.497 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OCC=1C=CC=C(C)C1N(=O)=O)C(=O)OCCCCCCCC