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Sebacic acid, isohexyl 2-nitrophenyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, isohexyl 2-nitrophenyl ester
SpectraBase Compound ID 2V7AZlHEPHL
InChI InChI=1S/C22H33NO6/c1-18(2)12-11-17-28-21(24)15-7-5-3-4-6-8-16-22(25)29-20-14-10-9-13-19(20)23(26)27/h9-10,13-14,18H,3-8,11-12,15-17H2,1-2H3
InChIKey AUVDUIDXTBEPGW-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 CK7a1oXGfdg
Name Sebacic acid, isohexyl 2-nitrophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 407.230787781 u
Formula C22H33NO6
InChI InChI=1S/C22H33NO6/c1-18(2)12-11-17-28-21(24)15-7-5-3-4-6-8-16-22(25)29-20-14-10-9-13-19(20)23(26)27/h9-10,13-14,18H,3-8,11-12,15-17H2,1-2H3
InChIKey AUVDUIDXTBEPGW-UHFFFAOYSA-N
Molecular Weight 407.507 g/mol
SMILES C(CCCCCCCC(OC1=CC=CC=C1N(=O)=O)=O)C(OCCCC(C)C)=O