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Nicotinic acid, dodec-9-ynyl ester

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

Nicotinic acid, dodec-9-ynyl ester
SpectraBase Compound ID 6TWo8DI9ZO8
InChI InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-9-10-11-15-21-18(20)17-13-12-14-19-16-17/h12-14,16H,2,5-11,15H2,1H3
InChIKey KCGGZBGJNHLAAM-UHFFFAOYSA-N
Mol Weight 287.4 g/mol
Molecular Formula C18H25NO2
Exact Mass 287.188529 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID G6ltQwbVrUA
Name Nicotinic acid, dodec-9-ynyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 287.188529047 u
Formula C18H25NO2
InChI InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-9-10-11-15-21-18(20)17-13-12-14-19-16-17/h12-14,16H,2,5-11,15H2,1H3
InChIKey KCGGZBGJNHLAAM-UHFFFAOYSA-N
Molecular Weight 287.403 g/mol
SMILES C1=NC=C(C=C1)C(OCCCCCCCCC#CCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.905575