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12-Oxooctadec-9-enoic acid

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

12-Oxooctadec-9-enoic acid
SpectraBase Compound ID HTBKRjdNUU0
InChI InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+
InChIKey QHEOVCWNVASAFS-FMIVXFBMSA-N
Mol Weight 296.5 g/mol
Molecular Formula C18H32O3
Exact Mass 296.235145 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8SQqlGjbAS6
Name 12-Oxooctadec-9-enoic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 296.235144887 u
Formula C18H32O3
InChI InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+
InChIKey QHEOVCWNVASAFS-FMIVXFBMSA-N
SMILES C(=O)(O)CCCCCCC\C=C\CC(=O)CCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.991017