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Isonipecotic acid, N-(4-methylbenzoyl)-, octyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(4-methylbenzoyl)-, octyl ester
SpectraBase Compound ID 1EXnfzHGMRD
InChI InChI=1S/C22H33NO3/c1-3-4-5-6-7-8-17-26-22(25)20-13-15-23(16-14-20)21(24)19-11-9-18(2)10-12-19/h9-12,20H,3-8,13-17H2,1-2H3
InChIKey OHTKSIKIEVQELA-UHFFFAOYSA-N
Mol Weight 359.5 g/mol
Molecular Formula C22H33NO3
Exact Mass 359.246044 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Cwl0qTmgjds
Name Isonipecotic acid, N-(4-methylbenzoyl)-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 359.246043924 u
Formula C22H33NO3
InChI InChI=1S/C22H33NO3/c1-3-4-5-6-7-8-17-26-22(25)20-13-15-23(16-14-20)21(24)19-11-9-18(2)10-12-19/h9-12,20H,3-8,13-17H2,1-2H3
InChIKey OHTKSIKIEVQELA-UHFFFAOYSA-N
Molecular Weight 359.510 g/mol
SMILES CCCCCCCCOC(C1CCN(C(=O)C2=CC=C(C=C2)C)CC1)=O