Tert-butyl cumene peroxide , CAS No.3457-61-2

CAS: 3457-61-2 Cat. No.: T1032613 EC Number: 222-389-8 PubChem CID: 76997

Storage

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: CC(C)(C)OOC(C)(C)C1=CC=CC=C1
• IUPAC Name: 2-tert-butylperoxypropan-2-ylbenzene
• InChIKey: BIISIZOQPWZPPS-UHFFFAOYSA-N
• INCHI: 1S/C13H20O2/c1-12(2,3)14-15-13(4,5)11-9-7-6-8-10-11/h6-10H,1-5H3
• Isomeric SMILES: CC(C)(C)OOC(C)(C)C1=CC=CC=C1
• Alternate CAS: 3457-61-2,30026-92-7
• PubChem CID: 76997
• UN Number: 3105

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: Dialkyl peroxides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Dialkyl peroxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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

Chemical and Physical Properties

• Molecular Weight: 208.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 208.146 Da
• Monoisotopic Mass: 208.146 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 185.000
• 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