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

View entire compound with spectra: 1 NMR

Sebacic acid, butyl 2-methyl-3-nitrobenzyl ester
SpectraBase Compound ID L8Ck4EyqySJ
InChI InChI=1S/C22H33NO6/c1-3-4-16-28-21(24)14-9-7-5-6-8-10-15-22(25)29-17-19-12-11-13-20(18(19)2)23(26)27/h11-13H,3-10,14-17H2,1-2H3
InChIKey QGRQGMIECYCYPT-UHFFFAOYSA-N
Mol Weight 407.5 g/mol
Molecular Formula C22H33NO6
Exact Mass 407.230788 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CZK5h72r4Ec
Name Sebacic acid, butyl 2-methyl-3-nitrobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 407.230787781 u
Formula C22H33NO6
InChI InChI=1S/C22H33NO6/c1-3-4-16-28-21(24)14-9-7-5-6-8-10-15-22(25)29-17-19-12-11-13-20(18(19)2)23(26)27/h11-13H,3-10,14-17H2,1-2H3
InChIKey QGRQGMIECYCYPT-UHFFFAOYSA-N
Molecular Weight 407.507 g/mol
SMILES C(CCCCCCC(OCCCC)=O)CC(OCC=1C=CC=C(N(=O)=O)C1C)=O