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3-Cinnamylpentane-2,4-dione

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

3-Cinnamylpentane-2,4-dione
SpectraBase Compound ID iMCqkGhmRO
InChI InChI=1S/C14H16O2/c1-11(15)14(12(2)16)10-6-9-13-7-4-3-5-8-13/h3-9,14H,10H2,1-2H3/b9-6+
InChIKey PGEPOVPAPVUGAJ-RMKNXTFCSA-N
Mol Weight 216.28 g/mol
Molecular Formula C14H16O2
Exact Mass 216.11503 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ABsMmVDTFq2
Name 3-Cinnamylpentane-2,4-dione
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 216.115029753 u
Formula C14H16O2
InChI InChI=1S/C14H16O2/c1-11(15)14(12(2)16)10-6-9-13-7-4-3-5-8-13/h3-9,14H,10H2,1-2H3/b9-6+
InChIKey PGEPOVPAPVUGAJ-RMKNXTFCSA-N
Molecular Weight 216.280 g/mol
SMILES CC(C(C(C)=O)C\C=C\C=1C=CC=CC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.973949