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Methyl 5,9,23-nonacosatrienoate

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Methyl 5,9,23-nonacosatrienoate
SpectraBase Compound ID 97cBT3wXRlH
InChI InChI=1S/C30H54O2/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)32-2/h7-8,21-22,25-26H,3-6,9-20,23-24,27-29H2,1-2H3/b8-7+,22-21+,26-25+
InChIKey ZVTDPSQTWSTRRF-WRWTWUBDSA-N
Mol Weight 446.8 g/mol
Molecular Formula C30H54O2
Exact Mass 446.412381 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID mD077RnlfR
Name Methyl 5,9,23-nonacosatrienoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.412380977 u
Formula C30H54O2
InChI InChI=1S/C30H54O2/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)32-2/h7-8,21-22,25-26H,3-6,9-20,23-24,27-29H2,1-2H3/b8-7+,22-21+,26-25+
InChIKey ZVTDPSQTWSTRRF-WRWTWUBDSA-N
Molecular Weight 446.760 g/mol
SMILES C(OC)(CCC\C=C\CC\C=C\CCCCCCCCCCCC\C=C\CCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.982268