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3-(4-Hexylphenyl)-1-phenylprop-2-yn-1-one

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

3-(4-Hexylphenyl)-1-phenylprop-2-yn-1-one
SpectraBase Compound ID 7Fg9DC2RoRm
InChI InChI=1S/C21H22O/c1-2-3-4-6-9-18-12-14-19(15-13-18)16-17-21(22)20-10-7-5-8-11-20/h5,7-8,10-15H,2-4,6,9H2,1H3
InChIKey CIHHHMIYNRXNKX-UHFFFAOYSA-N
Mol Weight 290.41 g/mol
Molecular Formula C21H22O
Exact Mass 290.167065 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9PKVTLao1jD
Name 3-(4-Hexylphenyl)-1-phenylprop-2-yn-1-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 290.167065327 u
Formula C21H22O
InChI InChI=1S/C21H22O/c1-2-3-4-6-9-18-12-14-19(15-13-18)16-17-21(22)20-10-7-5-8-11-20/h5,7-8,10-15H,2-4,6,9H2,1H3
InChIKey CIHHHMIYNRXNKX-UHFFFAOYSA-N
SMILES C(C#CC=1C=CC(=CC1)CCCCCC)(=O)C=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.920743