for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Benzoestrol is a nonsteroidal estrogen antagonist.
| Canonical Smiles | CCC(C1=CC=C(C=C1)O)C(CC)C(C)C2=CC=C(C=C2)O |
|---|---|
| IUPAC Name | 4-[3-ethyl-4-(4-hydroxyphenyl)hexan-2-yl]phenol |
| InChIKey | DUTFBSAKKUNBAL-UHFFFAOYSA-N |
| INCHI | 1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3 |
| Isomeric SMILES | CCC(C1=CC=C(C=C1)O)C(CC)C(C)C2=CC=C(C=C2)O |
| Molecular Weight | 298.42 |
| Reaxy-Rn | 2139461 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2139461&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lignans, neolignans and related compounds |
| Class | Not available |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Lignans, neolignans and related compounds |
| Alternative Parents | Cinnamylphenols Phenylpropanes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Norlignan skeleton - Cinnamylphenol - Linear 1,3-diarylpropanoid - Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. |
| External Descriptors | Not available |
| Melt Point(°C) | 161-163° C |
|---|---|
| Molecular Weight | 298.400 g/mol |
| XLogP3 | 6.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Exact Mass | 298.193 Da |
| Monoisotopic Mass | 298.193 Da |
| Topological Polar Surface Area | 40.500 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 301.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
