2,5-Di-tert-butyl-1,4-benzoquinone - ≥98% , CAS No.2460-77-7

CAS: 2460-77-7 Cat. No.: D154937 Molecular Weight: 220.31 Beilstein Registry Number: 7(3)3428 EC Number: 219-552-0

GRADE & PURITY ≥98%

Synonyms

J-015589 | NSC43579 | NSC-43579 | 2,5-di-tert-butylcyclohexa-2,5-diene-1,4-dione | 2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione | CCG-1811 | 2,5-di-tert-Butyl-p-quinone | 2,5-Ditert-butylbenzo-1,4-quinone | NCGC00357046-01 | p-Benzoquinone, 2,5-di-tert-b

Storage

Room temperature

Shipped In

Normal

Overview

2,5-Di-tert-butyl-1,4-benzoquinone (DTBBQ) is an 2,5-disubstituted quinone. It is an antibacterial compound. It has been isolated from marine Streptomyces sp. VITVSK1. Pressure dependance on the intramolecular and intermolecular migration rates of Na+ and K+ in a 2,5-di-tert-butyl-1,4-benzoquinone ion pair have been evaluated by using a high-pressure EPR technique.

Specifications

Synonyms

J-015589 | NSC43579 | NSC-43579 | 2, 5-di-tert-butylcyclohexa-2, 5-diene-1, 4-dione | 2, 5-ditert-butylcyclohexa-2, 5-diene-1, 4-dione | CCG-1811 | 2, 5-di-tert-Butyl-p-quinone | 2, 5-Ditert-butylbenzo-1, 4-quinone | NCGC00357046-01 | p-Benzoquinone, 2, 5-di-tert-b

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182359
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182359
• Canonical Smiles: CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C
• IUPAC Name: 2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione
• InChIKey: ZZYASVWWDLJXIM-UHFFFAOYSA-N
• INCHI: 1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3
• Isomeric SMILES: CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C
• WGK Germany: 3
• RTECS: GU5140000
• Molecular Weight: 220.31
• Beilstein: 7(3)3428
• Reaxy-Rn: 2047945
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2047945&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Quinones
              • Level8 Benzoquinones
                • Level9 P-benzoquinones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones - Quinones - Benzoquinones
• Direct Parent: P-benzoquinones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-benzoquinone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
• 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(Human)

OVCAR-8 (47708 Activities)

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

A2780 (11979 Activities)

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

Associated Targets(non-human)

Plasmodium falciparum (966862 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: Solubility in Toluene very faint turbidity
• Melt Point(°C): 151-154 °C
• Molecular Weight: 220.310 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 220.146 Da
• Monoisotopic Mass: 220.146 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 355.000
• 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

References

1. Xiao Tu, Jiaxin Hu, Jinghao Peng, Qihan Chen, Yangle Zhao, Zemao Gu.  (2025)  Discovery of thymoquinone analogues with high anthelmintic activity against monogenean infections in goldfish (Carassius auratus).  VETERINARY PARASITOLOGY,      [PMID:39837239] [10.1016/j.vetpar.2025.110401]

2. Jia Xiang, Qinchao Zhang, Yi Dou, Dengbing Li, Kaimo Deng, Liang Li.  (2026)  Cost-Optimized Perovskite Solar Cells Enabled by Molecularly Engineered Hole Transport.  ACS Applied Materials & Interfaces,      [PMID:41698215] [10.1021/acsami.5c23142]