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5,8,11-Heptadecatrienoic acid, methyl ester

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

5,8,11-Heptadecatrienoic acid, methyl ester
SpectraBase Compound ID JEPcNWamtn3
InChI InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h7-8,10-11,13-14H,3-6,9,12,15-17H2,1-2H3/b8-7+,11-10+,14-13+
InChIKey SINQXHSEFNZZNO-SPOHZTNBSA-N
Mol Weight 278.44 g/mol
Molecular Formula C18H30O2
Exact Mass 278.22458 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FAdBbj5AJwd
Name 5,8,11-Heptadecatrienoic acid, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 278.224580204 u
Formula C18H30O2
InChI InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h7-8,10-11,13-14H,3-6,9,12,15-17H2,1-2H3/b8-7+,11-10+,14-13+
InChIKey SINQXHSEFNZZNO-SPOHZTNBSA-N
SMILES C(\C=C\C\C=C\C\C=C\CCCCC)CCC(OC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.966026