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5,9,23-Tricontatrienoic acid, methyl ester

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

5,9,23-Tricontatrienoic acid, methyl ester
SpectraBase Compound ID HrMf3igd9s2
InChI InChI=1S/C31H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h8-9,22-23,26-27H,3-7,10-21,24-25,28-30H2,1-2H3/b9-8+,23-22+,27-26+
InChIKey JQRZBGQMVVQNFL-ZGZBMOJWSA-N
Mol Weight 460.8 g/mol
Molecular Formula C31H56O2
Exact Mass 460.428031 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID D9woiLP0JFi
Name 5,9,23-Tricontatrienoic acid, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 460.428031041 u
Formula C31H56O2
InChI InChI=1S/C31H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h8-9,22-23,26-27H,3-7,10-21,24-25,28-30H2,1-2H3/b9-8+,23-22+,27-26+
InChIKey JQRZBGQMVVQNFL-ZGZBMOJWSA-N
Molecular Weight 460.787 g/mol
SMILES C(CCCC\C=C\CCCCCCCCCCCC\C=C\CC\C=C\CCCC(OC)=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.980353