Benzoestrol , CAS No.85-95-0

CAS: 85-95-0 Cat. No.: B335101 Formula: C₂₀H₂₆O₂ Peso molecolare: 298.42

Synonyms

Benzestrolo | UNII-A27512LR47 | DTXSID50861663 | DUTFBSAKKUNBAL-UHFFFAOYSA-N | Q4890763 | Benzoestrolum | 4-[3-ethyl-4-(4-hydroxyphenyl)hexan-2-yl]phenol | FT-0662567 | Ocestrol | Phenol, 4,4'-(1,2-diethyl-3-methyl-1,3-propanediyl)bis- | 4,4'-(1,2-Diethyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Benzoestrol is a nonsteroidal estrogen antagonist.

Specifications

Sinonimi

Benzestrolo | UNII-A27512LR47 | DTXSID50861663 | DUTFBSAKKUNBAL-UHFFFAOYSA-N | Q4890763 | Benzoestrolum | 4-[3-ethyl-4-(4-hydroxyphenyl)hexan-2-yl]phenol | FT-0662567 | Ocestrol | Phenol, 4,4'-(1,2-diethyl-3-methyl-1,3-propanediyl)bis- | 4,4'-(1,2-Diethyl

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: CCC(C1=CC=C(C=C1)O)C(CC)C(C)C2=CC=C(C=C2)O
• Peso molecolare: 298.42
• Reaxy-Rn: 2139461
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2139461&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Classe: 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
• Descrizione: 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Punto di fusione (°C): 161-163° C
• Peso molecolare: 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

Domande frequenti

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 85-95-0, the molecular formula is C20H26O2, and the molecular weight is 298.42 g/mol. InChIKey DUTFBSAKKUNBAL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.