2,3,5-trimethyl-2,5-cyclohexadien-1,4-dione - ≥98% , CAS No.935-92-2

CAS: 935-92-2 Cat. No.: T189233 Peso molecular: 150.17 Número EC: 213-309-2 PubChem CID: 70291

GRADE & PURITY ≥98%

Synonyms

d-Ino | 2,3,5-Trimethyl-p-benzoquinone | AKOS000493633 | guanosine 3',5'-cyclic phosphate | 2,3,5-Trimethylbenzoquinone | 2,3,6-Trimethyl-p-benzoquinone | 2,5-Trimethylbenzoquinone | InChI=1/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H,1-3H | 2,4-dione, 2,3,5-t

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

d-Ino | 2, 3, 5-Trimethyl-p-benzoquinone | AKOS000493633 | guanosine 3', 5'-cyclic phosphate | 2, 3, 5-Trimethylbenzoquinone | 2, 3, 6-Trimethyl-p-benzoquinone | 2, 5-Trimethylbenzoquinone | InChI=1/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H, 1-3H | 2, 4-dione, 2, 3, 5-t

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504754514
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754514
• Sonrisas canónicas: CC1=CC(=O)C(=C(C1=O)C)C
• IUPAC Name: 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione
• InChIKey: QIXDHVDGPXBRRD-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H,1-3H3
• Isómeros SMILES: CC1=CC(=O)C(=C(C1=O)C)C
• PubChem CID: 70291
• Peso molecular: 150.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

K562 (73714 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (soluble in acetone)
• Punto de inflamación (°C): 77 °C
• Punto de ebullición (°C): 215 °C
• Punto de fusión (°C): 26 °C
• Peso molecular: 150.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 293.000
• 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

Referencias

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. Zilong Xie, Siyi Yu, Jiankun Wu, Xiao Lin, Yanping Liu, Jianzhi Wang, Jie Liu, Faquan Yu.  (2025)  A mild and efficient oxidation of 2,3,6-Trimethylphenol to Trimethyl-1,4-benzoquinone with high-velocity air as an oxidant in a continuous-flow microreactor.  NEW JOURNAL OF CHEMISTRY,      [PMID:] [10.1039/D4NJ05103C]