2-tert-Butylestrone
Basic information
- CAS
21003-02-1- Standard SMILES
CC(C)(C)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12- InChIKey
YZHXGRUFOZKVNS-RYUMIWLPSA-N- Molecular formula
- C22H30O2
- Average molar mass
- 326.5 g/mol
Names & identifiers
- Preferred name
- 2-tert-Butylestrone
- IUPAC
- (8R,9S,13S,14S)-2-tert-butyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
- English name
- 2-tert-Butylestrone
- Molecular formula
- C22H30O2
- Molecular weight
- 326.4724
Names & synonyms
(8R,9S,13S,14S)-2-Tert-butyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one2-tert-ButylestroneSCHEMBL31748709
Database identifiers
- CAS
21003-02-1- Nikkaji
- J2.537.170D
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 519
Physicochemical properties
- Melting point
- 239 oC · >239oC (dec.)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethanol (Slightly)
- form
- Solid
- color
- White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses2-tert-Butylestrone is an estrone and catechol estrogen metabolite.
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Related reactions
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Compound notes
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