2-Adamantone-5-carboxylic acid - ≥98% , CAS No.56674-87-4

CAS: 56674-87-4 Cat. No.: O589505 Molecular Weight: 194.23 EC Number: 689-257-3

GRADE & PURITY ≥98%

Synonyms

4-Oxoadamantane-1-carboxylicacid | AB01225109-03 | AKOS001031984 | AM20070535 | A851735 | BB 0259746 | HMS1474D19 | SY021305 | Not available;4-Oxo-1-adamantanecarboxylic Acid | BRD-A69621249-001-01-7 | ChemDiv3_000437 | 5-Carboxy-2-Adamantanone | DTXSID80

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

4-Oxoadamantane-1-carboxylicacid | AB01225109-03 | AKOS001031984 | AM20070535 | A851735 | BB 0259746 | HMS1474D19 | SY021305 | Not available;4-Oxo-1-adamantanecarboxylic Acid | BRD-A69621249-001-01-7 | ChemDiv3_000437 | 5-Carboxy-2-Adamantanone | DTXSID80

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C2CC3CC(C2)(CC1C3=O)C(=O)O
• IUPAC Name: 4-oxoadamantane-1-carboxylic acid
• InChIKey: VFNJWHFPIRNNRQ-UHFFFAOYSA-N
• INCHI: 1S/C11H14O3/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-8H,1-5H2,(H,13,14)
• Isomeric SMILES: C1C2CC3CC(C2)(CC1C3=O)C(=O)O
• Molecular Weight: 194.23
• Reaxy-Rn: 2109773
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2109773&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Adamantanones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Adamantanones
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Adamantanone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as adamantanones. These are organic compounds containing a ketone group is attached to the adamantane (tricyclo[3.3.1.1]decane) ring.
• 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): 171℃
• Molecular Weight: 194.230 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 194.094 Da
• Monoisotopic Mass: 194.094 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 302.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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. Ma Yanmei, Li Xinhao, Hu Weikang, Ruan Muyang, Yang Ming, Chang Lingqian, Gu Hongri, Hu Chengzhi.  (2025)  Development of electrochemical nanoprobe for real-time intracellular measurements of Fe2+ during ferroptosis.  Microsystems & Nanoengineering,  11  (1): (1-10).  [PMID:40623971] [10.1038/s41378-025-00930-6]