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Centrolobol, trimethyl ether

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

Centrolobol, trimethyl ether
SpectraBase Compound ID Dr6Sz5TzXNP
InChI InChI=1S/C22H30O3/c1-23-20(13-10-19-11-16-22(25-3)17-12-19)7-5-4-6-18-8-14-21(24-2)15-9-18/h8-9,11-12,14-17,20H,4-7,10,13H2,1-3H3
InChIKey XWXMQVGVZFLDKZ-UHFFFAOYSA-N
Mol Weight 342.48 g/mol
Molecular Formula C22H30O3
Exact Mass 342.219495 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5M2wTXkBOub
Name Centrolobol, trimethyl ether
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 342.219494823 u
Formula C22H30O3
InChI InChI=1S/C22H30O3/c1-23-20(13-10-19-11-16-22(25-3)17-12-19)7-5-4-6-18-8-14-21(24-2)15-9-18/h8-9,11-12,14-17,20H,4-7,10,13H2,1-3H3
InChIKey XWXMQVGVZFLDKZ-UHFFFAOYSA-N
Molecular Weight 342.479 g/mol
SMILES COC=1C=CC(CCCCC(OC)CCC2=CC=C(OC)C=C2)=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.852531