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3-Heptanone, 2,2,6-trimethyl-6-nitro-5-phenyl-

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

3-Heptanone, 2,2,6-trimethyl-6-nitro-5-phenyl-
SpectraBase Compound ID GDKZESzt2H
InChI InChI=1S/C16H23NO3/c1-15(2,3)14(18)11-13(16(4,5)17(19)20)12-9-7-6-8-10-12/h6-10,13H,11H2,1-5H3
InChIKey XOFXPJOYPYZNHF-UHFFFAOYSA-N
Mol Weight 277.36 g/mol
Molecular Formula C16H23NO3
Exact Mass 277.167794 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DqdOnqfg0lf
Name 3-Heptanone, 2,2,6-trimethyl-6-nitro-5-phenyl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 277.167793602 u
Formula C16H23NO3
InChI InChI=1S/C16H23NO3/c1-15(2,3)14(18)11-13(16(4,5)17(19)20)12-9-7-6-8-10-12/h6-10,13H,11H2,1-5H3
InChIKey XOFXPJOYPYZNHF-UHFFFAOYSA-N
SMILES C(N(=O)=O)(C(CC(C(C)(C)C)=O)C=1C=CC=CC1)(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.916224