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Isonipecotic acid, N-(3-phenylpropionyl)-, dodecyl ester

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

Isonipecotic acid, N-(3-phenylpropionyl)-, dodecyl ester
SpectraBase Compound ID u5p9uwrXog
InChI InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-14-23-31-27(30)25-19-21-28(22-20-25)26(29)18-17-24-15-12-11-13-16-24/h11-13,15-16,25H,2-10,14,17-23H2,1H3
InChIKey ZUWQMXPDUKEEMR-UHFFFAOYSA-N
Mol Weight 429.6 g/mol
Molecular Formula C27H43NO3
Exact Mass 429.324294 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KennPcStVvk
Name Isonipecotic acid, N-(3-phenylpropionyl)-, dodecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 429.324294246 u
Formula C27H43NO3
InChI InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-14-23-31-27(30)25-19-21-28(22-20-25)26(29)18-17-24-15-12-11-13-16-24/h11-13,15-16,25H,2-10,14,17-23H2,1H3
InChIKey ZUWQMXPDUKEEMR-UHFFFAOYSA-N
Molecular Weight 429.645 g/mol
SMILES CCCCCCCCCCCCOC(C1CCN(C(=O)CCC2=CC=CC=C2)CC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.905975