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3-Methyl-3-(2-(2-pyridyl)ethyl)-2,4-pentanedione

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

3-Methyl-3-(2-(2-pyridyl)ethyl)-2,4-pentanedione
SpectraBase Compound ID GOtocg8SlVr
InChI InChI=1S/C13H17NO2/c1-10(15)13(3,11(2)16)8-7-12-6-4-5-9-14-12/h4-6,9H,7-8H2,1-3H3
InChIKey UNQSCZZKIVWMMX-UHFFFAOYSA-N
Mol Weight 219.28 g/mol
Molecular Formula C13H17NO2
Exact Mass 219.125929 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1ceuzBDMdDi
Name 3-Methyl-3-(2-(2-pyridyl)ethyl)-2,4-pentanedione
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 219.125928789 u
Formula C13H17NO2
InChI InChI=1S/C13H17NO2/c1-10(15)13(3,11(2)16)8-7-12-6-4-5-9-14-12/h4-6,9H,7-8H2,1-3H3
InChIKey UNQSCZZKIVWMMX-UHFFFAOYSA-N
Molecular Weight 219.284 g/mol
SMILES C(CCC1=NC=CC=C1)(C(=O)C)(C(=O)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.964899