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.alpha.-Isobutylionone

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

.alpha.-Isobutylionone
SpectraBase Compound ID 8lmy8gv5MiL
InChI InChI=1S/C16H26O/c1-12(2)11-14-7-6-10-16(4,5)15(14)9-8-13(3)17/h7-9,12,15H,6,10-11H2,1-5H3/b9-8+
InChIKey YMSDALICTKRLBD-CMDGGOBGSA-N
Mol Weight 234.38 g/mol
Molecular Formula C16H26O
Exact Mass 234.198365 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID L5pjwaC5HIZ
Name .alpha.-Isobutylionone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 234.198365456 u
Formula C16H26O
InChI InChI=1S/C16H26O/c1-12(2)11-14-7-6-10-16(4,5)15(14)9-8-13(3)17/h7-9,12,15H,6,10-11H2,1-5H3/b9-8+
InChIKey YMSDALICTKRLBD-CMDGGOBGSA-N
Molecular Weight 234.383 g/mol
SMILES C1(=CCCC(C1\C=C\C(C)=O)(C)C)CC(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.8548