1,2,3,4,5,6-Cyclohexanehexacarboxylic Acid Monohydrate - ≥97%(T) , CAS No.2216-84-4

CAS: 2216-84-4 Cat. No.: C153651 Molecular Weight: 348.22 Beilstein Registry Number: 91007 EC Number: 218-699-8

GRADE & PURITY ≥97%(T)

Synonyms

SCHEMBL9782982 | DTXSID60176694 | EINECS 218-699-8 | cyclohexane-1,2,3,4,5,6-hexacarboxylic acid | SCHEMBL338159 | cyclohexane-1,2,3,4,5,6-hexacarboxylicacid | BS-22657 | C1427 | CAA21684 | FT-0606173 | 1,2,3,4,5,6-Cyclohexanehexacarboxylic acid | DTGRIEI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL9782982 | DTXSID60176694 | EINECS 218-699-8 | cyclohexane-1, 2, 3, 4, 5, 6-hexacarboxylic acid | SCHEMBL338159 | cyclohexane-1, 2, 3, 4, 5, 6-hexacarboxylicacid | BS-22657 | C1427 | CAA21684 | FT-0606173 | 1, 2, 3, 4, 5, 6-Cyclohexanehexacarboxylic acid | DTGRIEI

Specifications & Purity

≥97%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(T)

Names and Identifiers

• Pubchem Sid: 504756513
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756513
• Canonical Smiles: C1(C(C(C(C(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• IUPAC Name: cyclohexane-1,2,3,4,5,6-hexacarboxylic acid
• InChIKey: DTGRIEIJTWNZQF-UHFFFAOYSA-N
• INCHI: 1S/C12H12O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h1-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
• Isomeric SMILES: C1(C(C(C(C(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• RTECS: GV3100000
• Molecular Weight: 348.22
• Beilstein: 91007
• Reaxy-Rn: 3075681
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3075681&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Hexacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Hexacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hexacarboxylic acids and derivatives
• Alternative Parents: Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Hexacarboxylic acid or derivatives - Carboxylic acid - 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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 348.220 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 348.033 Da
• Monoisotopic Mass: 348.033 Da
• Topological Polar Surface Area: 224.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 470.000
• 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. Dongbiao Chang, Siyu Li, Zhenfan Bai, Jing You, Lili Cao, Qingcao Li, Huan Tan, Yan Zheng, Feilun Ye, Jie Weng.  (2024)  Enhancing the biological functionality of poly (lactic-co-glycolic acid) cage-like structures through surface modification with micro- and nano-sized hydroxyapatite particles.  Biosurface and Biotribology,  10  (2): (63-75).  [PMID:] [10.1049/bsb2.12080]

2. Zhoujie Wang, Yan Xiang, Wenjun Guo, Min Liu, Xing Gao, Guohuan Li, Lei Sun, Wei Sun, Longhua Xu, Lei Xie.  (2025)  Intermolecular interaction mechanism for facet-dependent adsorption of regulators during selective separation of serpentine and pyrite.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.132424]

3. Zhoujie Wang, Yan Xiang, Shishuang Zhang, Guohuan Li, Xing Gao, Donghui Wang, Lei Sun, Wei Sun, Longhua Xu, Lei Xie.  (2025)  Tuning facet-specific interactions with regulators to improve serpentine-pyrite separation.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.133873]