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Estrone, 4-chlorobutyrate

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

Estrone, 4-chlorobutyrate
SpectraBase Compound ID L3Cj1JNldgL
InChI InChI=1S/C22H27ClO3/c1-22-11-10-17-16-7-5-15(26-21(25)3-2-12-23)13-14(16)4-6-18(17)19(22)8-9-20(22)24/h5,7,13,17-19H,2-4,6,8-12H2,1H3
InChIKey XPAMBWLTGQHJOC-UHFFFAOYSA-N
Mol Weight 374.91 g/mol
Molecular Formula C22H27ClO3
Exact Mass 374.164872 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID J0ER7fSMR7G
Name Estrone, 4-chlorobutyrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 374.164872426 u
Formula C22H27ClO3
InChI InChI=1S/C22H27ClO3/c1-22-11-10-17-16-7-5-15(26-21(25)3-2-12-23)13-14(16)4-6-18(17)19(22)8-9-20(22)24/h5,7,13,17-19H,2-4,6,8-12H2,1H3
InChIKey XPAMBWLTGQHJOC-UHFFFAOYSA-N
Molecular Weight 374.908 g/mol
SMILES CC12C(C3CCC=4C(C3CC1)=CC=C(C4)OC(CCCCl)=O)CCC2=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.8497