Cyclohexane-1,1-dicarboxylic acid - ≥97% , CAS No.1127-08-8

CAS: 1127-08-8 Cat. No.: C165974 Molecular Weight: 172.18 EC Number: 681-306-7

GRADE & PURITY ≥97%

Synonyms

SCHEMBL25741 | 1,1-cyclohexanedicarboxylic acid | BBL100695 | Cyclohexanedicarboxylic acid | UNII-L4CNN75YH2 | L4CNN75YH2 | D97450 | 4,4'-CYCLOHEXANOIC ACID | AKOS005254791 | MS-20064 | DTXSID40150139 | SY298611 | 1,1-CYCLOHEXANEDICARBOXYLATE | FT-0633375

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL25741 | 1, 1-cyclohexanedicarboxylic acid | BBL100695 | Cyclohexanedicarboxylic acid | UNII-L4CNN75YH2 | L4CNN75YH2 | D97450 | 4, 4'-CYCLOHEXANOIC ACID | AKOS005254791 | MS-20064 | DTXSID40150139 | SY298611 | 1, 1-CYCLOHEXANEDICARBOXYLATE | FT-0633375

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488187911
• Canonical Smiles: C1CCC(CC1)(C(=O)O)C(=O)O
• IUPAC Name: cyclohexane-1,1-dicarboxylic acid
• InChIKey: QYQADNCHXSEGJT-UHFFFAOYSA-N
• INCHI: 1S/C8H12O4/c9-6(10)8(7(11)12)4-2-1-3-5-8/h1-5H2,(H,9,10)(H,11,12)
• Isomeric SMILES: C1CCC(CC1)(C(=O)O)C(=O)O
• WGK Germany: 3
• Molecular Weight: 172.18
• Reaxy-Rn: 2048154
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2048154&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Dicarboxylic 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid 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

Chemical and Physical Properties

• Melt Point(°C): 175-179°C
• Molecular Weight: 172.180 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.074 Da
• Monoisotopic Mass: 172.074 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 187.000
• 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. Qihao Tang, Ge Chu, Yishun Xie, Chengmi Yang, Fangzhou Tang, Ziwei Li, Shaorong Lu, Lin Qin, Zhewei Yang, Xin Fan.  (2024)  Zn/Co bimetallic metal-organic framework derived carbon anode with enchanted rate capability for lithium-ion capacitors.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2024.110224]