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1-Hydroxy-4,4-dimethyl-1-(4-nitrophenyl)-3-pentanone

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

1-Hydroxy-4,4-dimethyl-1-(4-nitrophenyl)-3-pentanone
SpectraBase Compound ID 5jeHVExUgJ2
InChI InChI=1S/C13H17NO4/c1-13(2,3)12(16)8-11(15)9-4-6-10(7-5-9)14(17)18/h4-7,11,15H,8H2,1-3H3
InChIKey MVBMGCIUYCPPTB-UHFFFAOYSA-N
Mol Weight 251.28 g/mol
Molecular Formula C13H17NO4
Exact Mass 251.115758 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 32hOgVgbrhA
Name 1-Hydroxy-4,4-dimethyl-1-(4-nitrophenyl)-3-pentanone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 251.115758027 u
Formula C13H17NO4
InChI InChI=1S/C13H17NO4/c1-13(2,3)12(16)8-11(15)9-4-6-10(7-5-9)14(17)18/h4-7,11,15H,8H2,1-3H3
InChIKey MVBMGCIUYCPPTB-UHFFFAOYSA-N
Molecular Weight 251.282 g/mol
SMILES C1(N(=O)=O)=CC=C(C(CC(C(C)(C)C)=O)O)C=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.888381