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3,5,7-Pregnatrien-2O-one

View entire compound with spectra: 1 FTIR

3,5,7-Pregnatrien-2O-one
SpectraBase Compound ID 7emvGPTPqeS
InChI InChI=1S/C21H28O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4,6-8,17-19H,5,9-13H2,1-3H3
InChIKey GLNIMUPPLNDLLJ-UHFFFAOYSA-N
Mol Weight 296.45 g/mol
Molecular Formula C21H28O
Exact Mass 296.214016 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DE5XtgwvJwT
Name 3,5,7-Pregnatrien-2O-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 296.214015521 u
Formula C21H28O
InChI InChI=1S/C21H28O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4,6-8,17-19H,5,9-13H2,1-3H3
InChIKey GLNIMUPPLNDLLJ-UHFFFAOYSA-N
SMILES C=1CCC2(C(C1)=CC=C1C2CCC2(C1CCC2C(C)=O)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.90839