tert-Butylbenzene - ≥99% , CAS No.98-06-6

CAS: 98-06-6 Cat. No.: B103383 Molecular Weight: 134.22 Beilstein Registry Number: 1421537 EC Number: 202-632-4

GRADE & PURITY ≥99%

Synonyms

Dimethylethylbenzene | tertiary-Butylbenzene | Benzene, (1,1-dimethylethyl)- | 2-Methyl-2-phenylpropane | Benzene, tert-butyl- | Phenyltrimethylmethane | Pseudobutylbenzene | 1,1-Dimethylethylbenzene | Trimethylphenylmethane

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

tert-Butylbenzene, also known as 2-methyl-2-phenylpropane, is an aromatic hydrocarbon that is often used as a synthetic building block for the synthesis of various tert-butyl derivatives. Due to its nonpolar properties, it is an effective solvent in industrial production and is particularly suitable for coatings and adhesives.

Specifications

Synonyms

Dimethylethylbenzene | tertiary-Butylbenzene | Benzene, (1, 1-dimethylethyl)- | 2-Methyl-2-phenylpropane | Benzene, tert-butyl- | Phenyltrimethylmethane | Pseudobutylbenzene | 1, 1-Dimethylethylbenzene | Trimethylphenylmethane

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751319
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751319
• Canonical Smiles: CC(C)(C)C1=CC=CC=C1
• IUPAC Name: tert-butylbenzene
• InChIKey: YTZKOQUCBOVLHL-UHFFFAOYSA-N
• INCHI: 1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC=CC=C1
• WGK Germany: 3
• RTECS: CY9120000
• UN Number: 2709
• Packing Group: III
• Molecular Weight: 134.22
• Beilstein: 1421537
• Reaxy-Rn: 1421537
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1421537&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water(0.03g/100 mL at 20°C) .
• Refractive Index: 1.49235
• Flash Point(°F): 140.0℉
• Flash Point(°C): 60℃
• Boil Point(°C): 168°C
• Melt Point(°C): -58.1°C
• Molecular Weight: 134.220 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 134.11 Da
• Monoisotopic Mass: 134.11 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 91.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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