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Sebacic acid, isobutyl 3-methyl-4-nitrobenzyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, isobutyl 3-methyl-4-nitrobenzyl ester
SpectraBase Compound ID CpPVyy5ZnpW
InChI InChI=1S/C22H33NO6/c1-17(2)15-28-21(24)10-8-6-4-5-7-9-11-22(25)29-16-19-12-13-20(23(26)27)18(3)14-19/h12-14,17H,4-11,15-16H2,1-3H3
InChIKey RHMJJHHVIXTVHV-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 EMUGF4s6T4K
Name Sebacic acid, isobutyl 3-methyl-4-nitrobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 407.230787781 u
Formula C22H33NO6
InChI InChI=1S/C22H33NO6/c1-17(2)15-28-21(24)10-8-6-4-5-7-9-11-22(25)29-16-19-12-13-20(23(26)27)18(3)14-19/h12-14,17H,4-11,15-16H2,1-3H3
InChIKey RHMJJHHVIXTVHV-UHFFFAOYSA-N
Molecular Weight 407.507 g/mol
SMILES C(CCCCCCC(OCC(C)C)=O)CC(OCC1=CC(=C(C=C1)N(=O)=O)C)=O