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Methyl 5,9,21-octacosatrienoate

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Methyl 5,9,21-octacosatrienoate
SpectraBase Compound ID 5l1n69D3m0p
InChI InChI=1S/C29H52O2/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)31-2/h8-9,20-21,24-25H,3-7,10-19,22-23,26-28H2,1-2H3/b9-8-,21-20-,25-24-
InChIKey UIJDHRJLVVZXMM-ZZTMLHSSSA-N
Mol Weight 432.7 g/mol
Molecular Formula C29H52O2
Exact Mass 432.396731 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2yYvfUS4kei
Name Methyl 5,9,21-octacosatrienoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 432.396730912 u
Formula C29H52O2
InChI InChI=1S/C29H52O2/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)31-2/h8-9,20-21,24-25H,3-7,10-19,22-23,26-28H2,1-2H3/b9-8-,21-20-,25-24-
InChIKey UIJDHRJLVVZXMM-ZZTMLHSSSA-N
Molecular Weight 432.733 g/mol
SMILES C(CC\C=C/CC\C=C/CCCCCCCCCC\C=C/CCCCCC)C(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.987308