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Isonipecotic acid, N-(4-ethylbenzoyl)-, hexadecyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Isonipecotic acid, N-(4-ethylbenzoyl)-, hexadecyl ester
SpectraBase Compound ID 3aG6b2aLSTY
InChI InChI=1S/C31H51NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-26-35-31(34)29-22-24-32(25-23-29)30(33)28-20-18-27(4-2)19-21-28/h18-21,29H,3-17,22-26H2,1-2H3
InChIKey IAPVPWCNTCZKLV-UHFFFAOYSA-N
Mol Weight 485.8 g/mol
Molecular Formula C31H51NO3
Exact Mass 485.386895 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Jgjmk5nDpLW
Name Isonipecotic acid, N-(4-ethylbenzoyl)-, hexadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 485.386894503 u
Formula C31H51NO3
InChI InChI=1S/C31H51NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-26-35-31(34)29-22-24-32(25-23-29)30(33)28-20-18-27(4-2)19-21-28/h18-21,29H,3-17,22-26H2,1-2H3
InChIKey IAPVPWCNTCZKLV-UHFFFAOYSA-N
Molecular Weight 485.753 g/mol
SMILES CCCCCCCCCCCCCCCCOC(C1CCN(C(=O)C2=CC=C(C=C2)CC)CC1)=O