2-Tert-Butyl-1,4-Benzoquinone

• Catalog Number: ACM3602559-1
• Product Name: 2-Tert-Butyl-1,4-Benzoquinone
• CAS: 3602-55-9
• Category: Heterocyclic Organic Compound
• Synonyms: 2-Tert-butyl-p-benzoquinone
• IUPAC Name: 2-Tert-butylcyclohexa-2,5-diene-1,4-dione
• Molecular Weight: 164.20
• Molecular Formula: C10H12O2
• Canonical SMILES: CC(C)(C)C1=CC(=O)C=CC1=O
• InChI: InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3
• InChI Key: NCCTVAJNFXYWTM-UHFFFAOYSA-N
• Boiling Point: 227.8±15.0 °C
• Melting Point: 54-58 °C
• Flash Point: 82.6 °C
• Complexity: 288
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Exact Mass: 164.083729621
• Formal Charge: 0
• Heavy Atom Count: 12
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• Monoisotopic Mass: 164.083729621
• Physical State: Yellow crystalline powder
• Rotatable Bond Count: 1
• Topological Polar Surface Area: 34.1 Ų
• Undefined Atom Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0