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Isonipecotic acid, N-(3-methoxybenzoyl)-, octyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-methoxybenzoyl)-, octyl ester
SpectraBase Compound ID 8OcBeSaUapK
InChI InChI=1S/C22H33NO4/c1-3-4-5-6-7-8-16-27-22(25)18-12-14-23(15-13-18)21(24)19-10-9-11-20(17-19)26-2/h9-11,17-18H,3-8,12-16H2,1-2H3
InChIKey OCYHGYLBHWMZGE-UHFFFAOYSA-N
Mol Weight 375.5 g/mol
Molecular Formula C22H33NO4
Exact Mass 375.240959 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3nkdSqpKNE5
Name Isonipecotic acid, N-(3-methoxybenzoyl)-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 375.240958543 u
Formula C22H33NO4
InChI InChI=1S/C22H33NO4/c1-3-4-5-6-7-8-16-27-22(25)18-12-14-23(15-13-18)21(24)19-10-9-11-20(17-19)26-2/h9-11,17-18H,3-8,12-16H2,1-2H3
InChIKey OCYHGYLBHWMZGE-UHFFFAOYSA-N
Molecular Weight 375.509 g/mol
SMILES COC1=CC=CC(=C1)C(N1CCC(C(OCCCCCCCC)=O)CC1)=O