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17β-Estradiol 3-benzoate

View entire compound with spectra: 4 NMR, 6 FTIR, 1 Raman, and 1 MS (GC)

17β-Estradiol 3-benzoate
SpectraBase Compound ID 16KRFAQv8f
InChI InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
InChIKey UYIFTLBWAOGQBI-BZDYCCQFSA-N
Mol Weight 376.5 g/mol
Molecular Formula C25H28O3
Exact Mass 376.203845 g/mol

Transmission Infrared (IR) Spectrum

Transmission Infrared (IR) Spectrum

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SpectraBase Spectrum ID 4UDAqVrbXER
Name beta-Estradiol 3-benzoate
Source of Sample Aldrich
Catalog Number 285781
CAS Registry Number 50-50-0
Classification Steroids and indole alkaloids
Copyright Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H28O3
InChI InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
InChIKey UYIFTLBWAOGQBI-BZDYCCQFSA-N
Purity 98%
Solvent Nujol
Source of Spectrum Sigma-Aldrich Co. LLC.
Synonyms 1,3,5(10)-Estratriene-3,17beta-diol 3-benzoate, 3,17beta-Dihydroxy-1,3,5(10)-estratriene 3-benzoate, 3-Benzoyloxy-17beta-estrol
Technique Mull
Wiley ID SIAL_FTIR_1_5680