Estradiol-3-trimethylsilyl ether-17-heptafluorobutyrate
Basic information
- CAS
120623-45-2- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O[Si](C)(C)C)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
SKCZEAZINGMGHC-KOVVAJLHSA-N- Molecular formula
- C25H31F7O3Si
- Average molar mass
- 540.6 g/mol
- Monoisotopic mass
- 540.19306852
Names & identifiers
- Preferred name
- Estradiol-3-trimethylsilyl ether-17-heptafluorobutyrate
- IUPAC
- [(8R,9S,13S,14S,17S)-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
- English name
- estradiol-3-trimethylsilyl ether-17-heptafluorobutyrate
- Molecular formula
- C25H31F7O3Si
- Molecular weight
- 540.59
Names & synonyms
E2-Tmsehf120623-45-2E2-3-Tms-17-hfbEstradiol-3-trimethylsilyl ether-17-heptafluorobutyrateRefChem:137930DTXSID00897477SKCZEAZINGMGHC-KOVVAJLHSA-NNS001090991,3,5(10)-Oestratriene-3,17.beta.-diol, 3-TMS-17-HFB(17?)-3-[(Trimethylsilyl)oxy]estra-1,3,5(10)-trien-17-ol perfluorobutanoate(17I(2))-3-[(Trimethylsilyl)oxy]estra-1,3,5(10)-trien-17-ol perfluorobutanoate3-[(Trimethylsilyl)oxy]estra-1(10),2,4-trien-17beta-yl heptafluorobutanoate
Show more names
Estra-1,3,5(10)-trien-17-ol, 3-[(trimethylsilyl)oxy]-, heptafluorobutanoate, (17β)- (9CI)[(8R,9S,13S,14S,17S)-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
Estra-1,3,5(10)-trien-17-ol, 3-((trimethylsilyl)oxy)-, heptafluorobutanoate, (17beta)-
Properties
Computed structural properties
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 842
Experimental & physicochemical properties
PFAS
PFAS -> Other/unspecified
PFAS -> OECD Category
Physicochemical properties
- Boiling point
- 450.1 · 450.1±45.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- EPA Substance Registry System
- 17 · (17?)-3-[(Trimethylsilyl)oxy]estra-1,3,5(10)-trien-17-ol perfluorobutanoate (120623-45-2)
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
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Compound notes
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