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Tetrahydroisocohumulone

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

Tetrahydroisocohumulone
SpectraBase Compound ID Gthxpw2N3bm
InChI InChI=1S/C20H32O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h11-14,24-25H,7-10H2,1-6H3
InChIKey CRWKJKKCCCAXET-UHFFFAOYSA-N
Mol Weight 352.5 g/mol
Molecular Formula C20H32O5
Exact Mass 352.224974 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID NCUjryjx4N
Name Tetrahydroisocohumulone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 352.224974125 u
Formula C20H32O5
InChI InChI=1S/C20H32O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h11-14,24-25H,7-10H2,1-6H3
InChIKey CRWKJKKCCCAXET-UHFFFAOYSA-N
Molecular Weight 352.471 g/mol
SMILES C1(=C(C(C(=O)CCC(C)C)(O)C(C1=O)CCC(C)C)O)C(=O)C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.870737