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Isonipecotic acid, N-(3-methylbenzoyl)-, heptyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-methylbenzoyl)-, heptyl ester
SpectraBase Compound ID 36541xqiHJh
InChI InChI=1S/C21H31NO3/c1-3-4-5-6-7-15-25-21(24)18-11-13-22(14-12-18)20(23)19-10-8-9-17(2)16-19/h8-10,16,18H,3-7,11-15H2,1-2H3
InChIKey VOUQHUMMMUERDX-UHFFFAOYSA-N
Mol Weight 345.48 g/mol
Molecular Formula C21H31NO3
Exact Mass 345.230394 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7b3YkwOQaxJ
Name Isonipecotic acid, N-(3-methylbenzoyl)-, heptyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 345.230393859 u
Formula C21H31NO3
InChI InChI=1S/C21H31NO3/c1-3-4-5-6-7-15-25-21(24)18-11-13-22(14-12-18)20(23)19-10-8-9-17(2)16-19/h8-10,16,18H,3-7,11-15H2,1-2H3
InChIKey VOUQHUMMMUERDX-UHFFFAOYSA-N
Molecular Weight 345.483 g/mol
SMILES CCCCCCCOC(C1CCN(C(=O)C2=CC(=CC=C2)C)CC1)=O