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

CAS: 98-06-6 Cat. No.: B103382 Molecular Weight: 134.22 Beilstein Registry Number: 1421537 EC Number: 202-632-4

GRADE & PURITY ≥98%

Synonyms

I7E | S0661 | Dimethylethylbenzene | STR09192 | tert-Butylbenzene | tert-butyl-benzene | tertiary-Butylbenzene | UNII-M1R2NME7S2 | WLN: 1X1 & 1 & R | Benzene, (1,1-dimethylethyl)- | NCGC00254436-01 | (tert-butyl)benzene | Benzene, t-butyl- | T-BUTYLBENZEN

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

I7E | S0661 | Dimethylethylbenzene | STR09192 | tert-Butylbenzene | tert-butyl-benzene | tertiary-Butylbenzene | UNII-M1R2NME7S2 | WLN: 1X1 & 1 & R | Benzene, (1, 1-dimethylethyl)- | NCGC00254436-01 | (tert-butyl)benzene | Benzene, t-butyl- | T-BUTYLBENZEN

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 508812839
• 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; Degree of Solubility in water: 29.5 mg/l 25 °C; Soluble in Ether,Acetone,Benzene,Alcohol
• 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

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