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Estrone, formate

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

Estrone, formate
SpectraBase Compound ID Dh9k1R5gWJp
InChI InChI=1S/C19H22O3/c1-19-9-8-15-14-5-3-13(22-11-20)10-12(14)2-4-16(15)17(19)6-7-18(19)21/h3,5,10-11,15-17H,2,4,6-9H2,1H3
InChIKey GOZPPZIYUYYOIF-UHFFFAOYSA-N
Mol Weight 298.38 g/mol
Molecular Formula C19H22O3
Exact Mass 298.156895 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BpUMb1hQWwh
Name Estrone, formate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 298.156894565 u
Formula C19H22O3
InChI InChI=1S/C19H22O3/c1-19-9-8-15-14-5-3-13(22-11-20)10-12(14)2-4-16(15)17(19)6-7-18(19)21/h3,5,10-11,15-17H,2,4,6-9H2,1H3
InChIKey GOZPPZIYUYYOIF-UHFFFAOYSA-N
SMILES CC12C(C3CCC=4C(C3CC1)=CC=C(OC=O)C4)CCC2=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.946613