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5-Methyltocol

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

5-Methyltocol
SpectraBase Compound ID 2SIXrIWvrNj
InChI InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-18-27(6)19-17-24-23(5)25(28)15-16-26(24)29-27/h15-16,20-22,28H,7-14,17-19H2,1-6H3
InChIKey CUZJBNKZWVQOPX-UHFFFAOYSA-N
Mol Weight 402.7 g/mol
Molecular Formula C27H46O2
Exact Mass 402.349781 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1H9W3nCi8Ll
Name 5-Methyltocol
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 402.349780719 u
Formula C27H46O2
InChI InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-18-27(6)19-17-24-23(5)25(28)15-16-26(24)29-27/h15-16,20-22,28H,7-14,17-19H2,1-6H3
InChIKey CUZJBNKZWVQOPX-UHFFFAOYSA-N
Molecular Weight 402.663 g/mol
SMILES C=12C(OC(CC2)(CCCC(CCCC(CCCC(C)C)C)C)C)=CC=C(C1C)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.800253