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Isonipecotic acid, N-(2-methoxybenzoyl)-, hexadecyl ester

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

Isonipecotic acid, N-(2-methoxybenzoyl)-, hexadecyl ester
SpectraBase Compound ID 8pkJba5oJva
InChI InChI=1S/C30H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-35-30(33)26-21-23-31(24-22-26)29(32)27-19-16-17-20-28(27)34-2/h16-17,19-20,26H,3-15,18,21-25H2,1-2H3
InChIKey MTFITOFAJXNFLA-UHFFFAOYSA-N
Mol Weight 487.7 g/mol
Molecular Formula C30H49NO4
Exact Mass 487.366159 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2CHGhfHw01C
Name Isonipecotic acid, N-(2-methoxybenzoyl)-, hexadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 487.366159058 u
Formula C30H49NO4
InChI InChI=1S/C30H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-35-30(33)26-21-23-31(24-22-26)29(32)27-19-16-17-20-28(27)34-2/h16-17,19-20,26H,3-15,18,21-25H2,1-2H3
InChIKey MTFITOFAJXNFLA-UHFFFAOYSA-N
Molecular Weight 487.725 g/mol
SMILES COC1=C(C=CC=C1)C(N1CCC(C(OCCCCCCCCCCCCCCCC)=O)CC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.816803