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Sebacic acid, hexyl 2-nitrophenyl ester
SpectraBase Compound ID HXlaC2OpLNY
InChI InChI=1S/C22H33NO6/c1-2-3-4-13-18-28-21(24)16-9-7-5-6-8-10-17-22(25)29-20-15-12-11-14-19(20)23(26)27/h11-12,14-15H,2-10,13,16-18H2,1H3
InChIKey VTRHDDPYSAMAKR-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 HyvTJOVm0ah
Name Sebacic acid, hexyl 2-nitrophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 407.230787781 u
Formula C22H33NO6
InChI InChI=1S/C22H33NO6/c1-2-3-4-13-18-28-21(24)16-9-7-5-6-8-10-17-22(25)29-20-15-12-11-14-19(20)23(26)27/h11-12,14-15H,2-10,13,16-18H2,1H3
InChIKey VTRHDDPYSAMAKR-UHFFFAOYSA-N
Molecular Weight 407.507 g/mol
SMILES C(CCCCCCCC(OC1=CC=CC=C1N(=O)=O)=O)C(OCCCCCC)=O