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

CAS: 873-66-5 Cat. No.: T134052 Molecular Weight: 118.18 Beilstein Registry Number: 5(4)1359 EC Number: 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

Overview

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

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

Specifications & Purity

≥97%(GC), stabilized with 20 ppm TBC

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric SMILES: C/C=C/C1=CC=CC=C1
• WGK Germany: 2
• RTECS: DA8400500
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(non-human)

Saccharomyces cerevisiae (19171 Activities)

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

Candida albicans (78123 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Degree of Solubility in water: 0.1 g/l 25 °C
• Sensitivity: heat sensitive
• Refractive Index: 1.55
• Flash Point(°F): 125.6 °F
• Flash Point(°C): 52 °C
• Boil Point(°C): 175 °C
• Melt Point(°C): -29°C
• Molecular Weight: 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

References

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]