2,6-Di-tert-butyl-1,4-benzoquinone - ≥98% , CAS No.719-22-2

CAS: 719-22-2 Cat. No.: D139214 Molecular Weight: 220.31 Beilstein Registry Number: 7(4)2114 EC Number: 211-946-0

GRADE & PURITY ≥98%

Synonyms

2,6-Bis(1, 1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione | 3,5-di-tert-butylquinone | 2, 6-Di-tert-butylquinone | CHEBI:89187 | A837359 | NCGC00258075-01 | NSC14448 | NSC-14448 | SR-01000639296-1 | AS-18524 | MFCD00001601 | 2,6-Di-tert.-butyl-1,4-benzoqui

Storage

Room temperature

Shipped In

Normal

Overview

2,6-Di-tert-butyl-1,4-benzoquinone was used as an antioxidant to study the elimination rate of micro pollutant from storm and waste water. It was also used as a metabolite of butylated hydroxytoluene.
2,6-Di-tert-butyl-1,4-benzoquinone was used as an antioxidant to study the elimination rate of micro pollutant from storm and waste water. It was also used as a metabolite of butylated hydroxytoluene. It is used as a treatment agent to improve germination and plant health.

Specifications

Synonyms

2, 6-Bis(1, 1-dimethylethyl)-2, 5-cyclohexadiene-1, 4-dione | 3, 5-di-tert-butylquinone | 2, 6-Di-tert-butylquinone | CHEBI:89187 | A837359 | NCGC00258075-01 | NSC14448 | NSC-14448 | SR-01000639296-1 | AS-18524 | MFCD00001601 | 2, 6-Di-tert.-butyl-1, 4-benzoqui

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504752401
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752401
• Canonical Smiles: CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
• IUPAC Name: 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
• InChIKey: RDQSIADLBQFVMY-UHFFFAOYSA-N
• INCHI: 1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
• Isomeric SMILES: CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
• WGK Germany: 3
• RTECS: DK3970000
• Molecular Weight: 220.31
• Beilstein: 7(4)2114
• Reaxy-Rn: 1911512
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1911512&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Monocyclic monoterpenoids
• Alternative Parents: P-benzoquinones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Monocyclic monoterpenoid - Quinone - P-benzoquinone - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
• 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)

Explore this target

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol, methanol, benzene, toluene
• Flash Point(°F): 230°F
• Flash Point(°C): >110℃
• Melt Point(°C): 66.0 to 69.0 °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: 359.000
• 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. Junqiao Zhou, Jiayin Li, Lan Ma, Cong Cheng, Hao Liu, Laiyan Wu.  (2024)  Individual mono and co-interactions of butylated hydroxytoluene and its metabolite with pepsin: Multi-pronged research strategies.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:39299430] [10.1016/j.ijbiomac.2024.135760]

3. Wang Yiyu, Su Huijun, Liu Ning, Yang Naiwang, Gao Pingqiang.  (2025)  Distribution of synthetic antioxidants in outdoor and educational indoor dusts and assessment of human exposure.  ENVIRONMENTAL GEOCHEMISTRY AND HEALTH,  47  (5): (1-14).  [PMID:40281297] [10.1007/s10653-025-02496-8]

4. Liang Tang, Bin Lu, Honghong Chen, Haodong Cheng, Jason T. Magnuson, Xinyuan Kang, Shusheng Luo, Wenhui Qiu.  (2025)  Characterization of the Immunotoxic Effects and Underlying Mechanism of Butylated Hydroxytoluene and Its Metabolites to Early Life Stage Fish.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:41384763] [10.1021/acs.est.5c14000]