trans-β-Methylstyrene - ≥97%(GC), stabilized with 20 ppm TBC , CAS No.873-66-5

CAS: 873-66-5 Cat. No.: T134052 Peso molecular: 118.18 Beilstein Registry Number: 5(4)1359 Número EC: 212-848-0

GRADE & PURITY ≥97%(GC), stabilized with 20 ppm TBC

Synonyms

[(E)-prop-1-enyl]benzene | [(E)-prop-1-enyl]-benzene | doi:10.14272/QROGIFZRVHSFLM-QHHAFSJGSA-N.1 | Propenylbenzene | trans-phenylpropene | A844730 | M1175 | SY034143 | (1E)-prop-1-en-1-ylbenzene | .beta.-Methylstyrene | beta-Methylstyrene | NSC 65591 | t

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

The product exhibits potential exothermic hazards at higher temperatures.
Trans-β-methylstyrene was used in the epoxidation reaction of an oxidant solution with a solution of dichloromethane, where nickel is used as a catalyst and benzyltributylammonium bromide as a phase-transfer agent.Trans-β-methylstyrene was used in the preparation of exo-chromans by the oxa analogue of the Povarov reaction.

Specifications

Sinónimos

[(E)-prop-1-enyl]benzene | [(E)-prop-1-enyl]-benzene | doi:10.14272/QROGIFZRVHSFLM-QHHAFSJGSA-N.1 | Propenylbenzene | trans-phenylpropene | A844730 | M1175 | SY034143 | (1E)-prop-1-en-1-ylbenzene | .beta.-Methylstyrene | beta-Methylstyrene | NSC 65591 | t

Especificaciones y pureza

≥97%(GC), stabilized with 20 ppm TBC

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%(GC)

Nombres e identificadores

• Sonrisas canónicas: CC=CC1=CC=CC=C1
• IUPAC Name: [(E)-prop-1-enyl]benzene
• InChIKey: QROGIFZRVHSFLM-QHHAFSJGSA-N
• INCHI: 1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+
• Isómeros SMILES: C/C=C/C1=CC=CC=C1
• WGK Alemania: 2
• RTECS: DA8400500
• Peso molecular: 118.18
• Beilstein: 5(4)1359
• Reaxy-Rn: 1679279
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1679279&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Aromatic hydrocarbons Cyclic olefins
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Aromatic hydrocarbon - Cyclic olefin - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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

Objetivos asociados (no humanos)

Saccharomyces cerevisiae (19171 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water; Degree of Solubility in water: 0.1 g/l 25 °C
• Sensibilidad: heat sensitive
• Índice de refracción: 1.55
• Punto de inflamación (°F): 125.6 °F
• Punto de inflamación (°C): 52 °C
• Punto de ebullición (°C): 175 °C
• Punto de fusión (°C): -29°C
• Peso molecular: 118.180 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 118.078 Da
• Monoisotopic Mass: 118.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 86.200
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Referencias

1. Shanshan Yu, Shengrui Tong, Meifang Chen, Hailiang Zhang, Yanyong Xu, Yucong Guo, Maofa Ge.  (2025)  Characterization of Key Intermediates and Products from the Ozonolysis of Styrene-Like Compounds.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:40467534] [10.1021/acs.est.5c00769]