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Basic information
- CAS
85-95-0- Standard SMILES
CCC(c1ccc(O)cc1)C(CC)C(C)c1ccc(O)cc1- InChIKey
DUTFBSAKKUNBAL-UHFFFAOYSA-N- Molecular formula
- C20H26O2
- Average molar mass
- 298.4 g/mol
- Monoisotopic mass
- 298.19328007
Names & identifiers
- Preferred name
- Benzestrol
- IUPAC
- 4-[3-ethyl-4-(4-hydroxyphenyl)hexan-2-yl]phenol
- English name
- Benzestrol
- Molecular formula
- C20H26O2
- Molecular weight
- 298.42
Names & synonyms
BENZESTROL85-95-0BenzestroloBenzestrolumOctoestrolumBencestrol4,4'-(1,2-Diethyl-3-methyl-1,3-propanediyl)bisphenolA27512LR47OctestrolRefChem:916898BenzoestrolChemestrogen
Show more names
OktestrolOctoestrolNSC 4088893-Ethyl-2,4-bis(p-hydroxyphenyl)hexane
4-[3-ethyl-4-(4-hydroxyphenyl)hexan-2-yl]phenol4,4'-(1,2-Diethyl-3-methyltrimethylene)diphenolOctofollinOcestrolPhenol, 4,4'-(1,2-diethyl-3-methyl-1,3-propanediyl)bis-4,4'-(3-Ethylhexane-2,4-diyl)diphenolBenzoestrolumBenzestrolo [DCIT]
Database identifiers
- CAS
85-95-0- PubChem CID
- 6827
- DTXSID
DTXSID50861663- ChEMBL
CHEMBL2104644- ChEBI
CHEBI:135264- UNII
- A27512LR47
- Nikkaji
- J4.930A
Properties
Computed structural propertiesFilling in
- XLogP
- 6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 301
Physicochemical properties
- Melting point
- 162 · 162-166°
- Boiling point
- 399.83 °C · 399.83°C (rough estimate)
- Density
- 1.0104 · 1.0104 (rough estimate)
- refractive index
- 1.568 · 1.5680 (estimate)
- storage temp.
- Refrigerator
- solubility
- Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- FDA UNII
- 27512 LR47 · A27512LR47
Chemistry & industry
Applications
UsesA nonsteroidal estrogen antagonist.
Suppliers5 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Additional notes
DefinitionChEBI: Benzestrol is a phenylpropanoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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