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2-Pentene-1,4-dione, 1-(1,2,2-trimethyl-5-oxocyclopentyl)-, (Z)-

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

2-Pentene-1,4-dione, 1-(1,2,2-trimethyl-5-oxocyclopentyl)-, (Z)-
SpectraBase Compound ID KNNMuWWdVv8
InChI InChI=1S/C13H18O3/c1-9(14)5-6-10(15)13(4)11(16)7-8-12(13,2)3/h5-6H,7-8H2,1-4H3/b6-5-
InChIKey FZMWHWKNUDSKDM-WAYWQWQTSA-N
Mol Weight 222.28 g/mol
Molecular Formula C13H18O3
Exact Mass 222.125594 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7PDFKDDTugM
Name 2-Pentene-1,4-dione, 1-(1,2,2-trimethyl-5-oxocyclopentyl)-, (Z)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 222.125594437 u
Formula C13H18O3
InChI InChI=1S/C13H18O3/c1-9(14)5-6-10(15)13(4)11(16)7-8-12(13,2)3/h5-6H,7-8H2,1-4H3/b6-5-
InChIKey FZMWHWKNUDSKDM-WAYWQWQTSA-N
Molecular Weight 222.284 g/mol
SMILES C1(C(CCC1=O)(C)C)(C(\C=C/C(=O)C)=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.813608