Solvent Green 28 - ≥95% , CAS No.28198-05-2

CAS: 28198-05-2 Cat. No.: S695610 EC Number: 248-895-9 PubChem CID: 119890

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)CCCC)C(=O)C5=C(C=CC(=C5C3=O)O)O
• IUPAC Name: 1,4-bis(4-butylanilino)-5,8-dihydroxyanthracene-9,10-dione
• InChIKey: KTEFLEFPDDQMCB-UHFFFAOYSA-N
• INCHI: 1S/C34H34N2O4/c1-3-5-7-21-9-13-23(14-10-21)35-25-17-18-26(36-24-15-11-22(12-16-24)8-6-4-2)30-29(25)33(39)31-27(37)19-20-28(38)32(31)34(30)40/h9-20,35-38H,3-8H2,1-2H3
• Isomeric SMILES: CCCCC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)CCCC)C(=O)C5=C(C=CC(=C5C3=O)O)O
• Alternate CAS: 28198-05-2
• PubChem CID: 119890

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Aryl ketones Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Vinylogous amides Vinylogous acids Secondary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Aryl ketone - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Vinylogous amide - Vinylogous acid - Ketone - Secondary amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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: 534.600 g/mol
• XLogP3: 10.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 534.252 Da
• Monoisotopic Mass: 534.252 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 766.000
• 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. Wendie Zhu, Chenkai Tou, Caixia Liu, Huihui Liu, Xin Tao, Yan Wu, Yan Zhao.  (2026)  A facile strategy towards optically tunable, anthraquinone-dyed transparent bamboo.  Wood Material Science & Engineering,      [PMID:] [10.1080/17480272.2026.2625799]