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2-(Heptadeca-8',11'-dienyl)-3,6-dimethoxy-1,4-benzoquinone

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

2-(Heptadeca-8',11'-dienyl)-3,6-dimethoxy-1,4-benzoquinone
SpectraBase Compound ID 84B2CF9e8G9
InChI InChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)23(28-2)20-22(26)25(21)29-3/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b9-8+,12-11+
InChIKey YOUXHZGWUGGSMS-MVKOLZDDSA-N
Mol Weight 402.6 g/mol
Molecular Formula C25H38O4
Exact Mass 402.27701 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IDb8M7jzIbv
Name 2-(Heptadeca-8',11'-dienyl)-3,6-dimethoxy-1,4-benzoquinone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 402.277009700 u
Formula C25H38O4
InChI InChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)23(28-2)20-22(26)25(21)29-3/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b9-8+,12-11+
InChIKey YOUXHZGWUGGSMS-MVKOLZDDSA-N
Molecular Weight 402.575 g/mol
SMILES C1(=C(C(=O)C=C(C1=O)OC)OC)CCCCCCC\C=C\C\C=C\CCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.869531