Estra-1,3,5(10)-trien-17-one, 3-(acetyloxy)-
- Formula: C20H24O3
- Molecular weight: 312.4028
- IUPAC Standard InChI: InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3/t16-,17-,18+,20+/m0/s1
- IUPAC Standard InChIKey: KDPQTPZDVJHMET-PNYFIKQUSA-N
- CAS Registry Number: 901-93-9
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Estrone, acetate; Estrone 3-acetate; Hogival; Oestrone-3-acetate; 3-Acetoxyestrone; 3-Acetoxyestrone R; 3-Hydroxyestra-1,3,5(10)-17-one acetate; 3Beta-acetoxyestra-1,3,5(10)-trien-17-one; 3-(Acetyloxy)-estra-1,3,5(10)-trien-17-one
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Phase change data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: William E. Acree, Jr., James S. Chickos
Enthalpy of fusion
| ΔfusH (kcal/mol) | Temperature (K) | Method | Reference |
|---|---|---|---|
| 3.6 | 399. | DSC | Yano, Eiraku, et al., 1990 |
IR Spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Coblentz Society, Inc.
Condensed Phase Spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | COBLENTZ SOCIETY Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | THE WORCESTER FOUNDATION FOR EXPERIMENTAL BIOLOGY, Neal L. McNiven |
| Source reference | COBLENTZ NO. 5446 |
| Date | 1963/12/27 |
| Name(s) | 17-oxoestra-1,3,5(10)-trien-3-yl acetate |
| State | SOLID (KBr DISC) |
| Instrument | BECKMAN IR-7 |
| Resolution | 4 |
| Sampling procedure | TRANSMISSION |
| Data processing | DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS) |
Mass spectrum (electron ionization)
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center, 2011 |
| NIST MS number | 385686 |
Gas Chromatography
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | 5 % Phenyl methyl siloxane | 2397. | Zaikin, 2010 | 30. m/0.25 mm/0.25 μm, 15. K/min, 270. C @ 15. min; Tstart: 60. C |
References
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Yano, Eiraku, et al., 1990
Yano, Shinichi; Eiraku, Michitaka; Tomiyama, Makoto; Sugihara, Toshiharu,
Mesogenicity of testosterone and estrone derivatives,
Liquid Crystals, 1990, 7, 4, 537-544, https://doi.org/10.1080/02678299008033830
. [all data]
Zaikin, 2010
Zaikin, V.G.,
Personal communication: Retention indices measured during 2010, 2010. [all data]
Notes
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- Symbols used in this document:
ΔfusH Enthalpy of fusion - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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