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2,6-Pyridinedicarboxylic acid, 2-isopropoxyphenyl octyl ester

View entire compound with spectra: 1 NMR

2,6-Pyridinedicarboxylic acid, 2-isopropoxyphenyl octyl ester
SpectraBase Compound ID BB0fMNKhgAr
InChI InChI=1S/C24H31NO5/c1-4-5-6-7-8-11-17-28-23(26)19-13-12-14-20(25-19)24(27)30-22-16-10-9-15-21(22)29-18(2)3/h9-10,12-16,18H,4-8,11,17H2,1-3H3
InChIKey DHGWTQMZBYUKJE-UHFFFAOYSA-N
Mol Weight 413.51 g/mol
Molecular Formula C24H31NO5
Exact Mass 413.220223 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HbPzA84VtiZ
Name 2,6-Pyridinedicarboxylic acid, 2-isopropoxyphenyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 413.220223097 u
Formula C24H31NO5
InChI InChI=1S/C24H31NO5/c1-4-5-6-7-8-11-17-28-23(26)19-13-12-14-20(25-19)24(27)30-22-16-10-9-15-21(22)29-18(2)3/h9-10,12-16,18H,4-8,11,17H2,1-3H3
InChIKey DHGWTQMZBYUKJE-UHFFFAOYSA-N
Molecular Weight 413.514 g/mol
SMILES C1=CC=C(C(=C1)OC(C1=NC(C(OCCCCCCCC)=O)=CC=C1)=O)OC(C)C