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3-Octanone, 2,2-dimethyl-7-phenyl-4-(2-propenyl)-4-(1H-1,2,4-triazol-1-yl)-

View entire compound with spectra: 1 NMR, and 1 FTIR

3-Octanone, 2,2-dimethyl-7-phenyl-4-(2-propenyl)-4-(1H-1,2,4-triazol-1-yl)-
SpectraBase Compound ID K1XTP5nweCh
InChI InChI=1S/C21H29N3O/c1-6-13-21(19(25)20(3,4)5,24-16-22-15-23-24)14-12-17(2)18-10-8-7-9-11-18/h6-11,15-17H,1,12-14H2,2-5H3
InChIKey WPJIYMPBSHLWIH-UHFFFAOYSA-N
Mol Weight 339.48 g/mol
Molecular Formula C21H29N3O
Exact Mass 339.231063 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7gBow4gsOLA
Name 3-Octanone, 2,2-dimethyl-7-phenyl-4-(2-propenyl)-4-(1H-1,2,4-triazol-1-yl)-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 339.231062565 u
Formula C21H29N3O
InChI InChI=1S/C21H29N3O/c1-6-13-21(19(25)20(3,4)5,24-16-22-15-23-24)14-12-17(2)18-10-8-7-9-11-18/h6-11,15-17H,1,12-14H2,2-5H3
InChIKey WPJIYMPBSHLWIH-UHFFFAOYSA-N
Molecular Weight 339.483 g/mol
SMILES C1(=CC=CC=C1)C(CCC(C(C(C)(C)C)=O)(N1C=NC=N1)CC=C)C