Basic information
- CAS
18069-79-9- Standard SMILES
CCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C- InChIKey
XRKFWLKYSYKIKT-KOVVAJLHSA-N- Molecular formula
- C22H30O3
- Average molar mass
- 342.5 g/mol
- Monoisotopic mass
- 342.21949481
Names & identifiers
- Preferred name
- Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-butanoate
- IUPAC
- [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
- English name
- estra-1,3,5(10)-triene-3,17beta-diol 17-butyrate
- Molecular formula
- C22H30O3
- Molecular weight
- 342.4718
Names & synonyms
Estradiol 17-butyrate18069-79-9Estradiol, 17-butyrate340308DJ8MESTRA-1,3,5(10)-TRIENE-3,17-DIOL (17BETA)-, 17-BUTANOATERefChem:137906(17 beta)-estra-1,3,5(10)-triene-3,17-diol, 17-butanoate241-977-5[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoateEstra-1,3,5(10)-triene-3,17beta-diol 17-butyrateEstradiol Valerate EP Impurity FEstradiol Butyrate
Show more names
17-Butyrate EstradiolEstra-1,3,5(10)-triene-3,17β-diol 17-butanoate3-Hydroxyestra-1,3,5(10)-trien-17β-yl butanoate(17β)-Estra-1,3,5(10)-triene-3,17-diol 17-ButanoateEstradiol Valerate EP Impurity F (17-Butyrate Estradiol)Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-butanoate (9CI)Estradiol Valerate Impurity 6 (Estradiol Valerate EP Impurity F)
(8R,9S,13S,14S,17S)-3-Hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl butyrate(17?)-Estra-1,3,5(10)-triene-3,17-diol 17-Butanoate;3-Hydroxyestra-1,3,5(10)-trien-17beta-yl Butanoate (Estradiol Butyrate)UNII-340308DJ8MEINECS 241-977-5orb3213887SCHEMBL9404746DTXSID90939375
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 504
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 162 · 162 - 166°C
- Boiling point
- 474.3 · 474.3±45.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Ethanol (Slightly)
- pka
- 10.25 · 10.25±0.60(Predicted)
- color
- White to Off-White
- FDA UNII
- 340308 DJ8M · 340308DJ8M
- Symbol(GHS)
- 8 · GHS08,GHS07
- Signal word
- Danger
- Hazard statements
- 334 · H334-H302
- Precautionary statements
- 261 · P261-P285-P304+P341-P342+P311-P501-P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P264, P270, P271, P284, P301+P317, P304+P340, P330, P342+P316, P403, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07
- Hazard statements
- H334-H302
- Precautionary statements
- P261-P285-P304+P341-P342+P311-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesAn Estradiol (E888000) 17-monoester. Short-chain fatty acid esters have a higher binding potency to the estrogen receptor than long-chain fatty acid esters. Estradiol fatty acyl esters act as a storage form from which estradiol is released by enzymic hydrolysis.
Suppliers20 total
上海策嵘生物科技有限公司[email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
廊坊市泽康医药科技有限公司0316-2883536 19333636468 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…