Basic information
- CAS
1035-77-4- Standard SMILES
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12- InChIKey
ULAADVBNYHGIBP-GFEQUFNTSA-N- Molecular formula
- C19H26O2
- Average molar mass
- 286.4 g/mol
- Monoisotopic mass
- 286.19328007
Overview
structure in first source
Names & identifiers
- Preferred name
- Estradiol 3-methyl ether
- IUPAC
- (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
- English name
- 17-BETA-ESTRADIOL 3-METHYL ETHER
- Molecular formula
- C19H26O2
- Molecular weight
- 286.41
Names & synonyms
1035-77-4Estradiol 3-methyl ether3-Methoxyoestradiol3-MethoxyestradiolEDME(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-olEstradiol-17beta-3-methyl etherDTXSID001313230NSC-588510BQ383G6563-Methoxyoestra-1,3,5(10)-trien-17-beta-ol(17-beta)-3-Methoxyestra-1,3,5(10)-trien-17-ol
Show more names
estradiol3-methyletherPromestriene Impurity 93-3-BENZOYLOXY 17BETA-ESTROL17β-Estradiol 3-methyl etherBETA-ESTRADIOL 3-METHYL ETHER3,17B-ESTRADIOL 3-METHYL ETHERestradiol-17beta-3-methylether
ESTRA-1,3,5(10)-TRIEN-17-beta-OL, 3-METHOXY-Estra-1,3,5(10)-trien-17-ol, 3-methoxy-, (17-beta)-(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-olRefChem:591257DTXCID601743051213-858-83-O-Methyl Estradiol17beta-Estradiol 3-methyl ether
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 395
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 120 · 120-121 °C(Solv: benzene (71-43-2); hexane (110-54-3))
- Boiling point
- 368.77 °C · 368.77°C (rough estimate)
- Density
- 1.0655 · 1.0655 (rough estimate)
- refractive index
- 1.4709 · 1.4709 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- pka
- 15.07 · 15.07±0.40(Predicted)
- color
- White to Pale Yellow
- FDA UNII
- 0 BQ383G656 · 0BQ383G656
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 20/21/22-36-11
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,F
- safety_code
- 22-36/37-16
- Hazard statements
- H302-H332-H312
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
Chemistry & industry
Applications
UsesLabelled Estradiol derivative which shows antioxidant activity.
Upstream & downstream products
Downstream products
Suppliers26 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
Aladdin Scientific[email protected]
廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]
湖北魏氏化学试剂股份有限公司027-59102966 18717199209 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
廊坊市泽康医药科技有限公司0316-2883536 19333636468 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Related reactions
5 records
Compound notes
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