4,4-Tetrahydropyrandicarboxylic Acid - ≥98% , CAS No.5337-04-2

CAS: 5337-04-2 Cat. No.: T696364 Peso molecular: 174.15 PubChem CID: 219303

GRADE & PURITY ≥98%

Synonyms

tetrahydropyran-4,4-dicarboxylic acid | oxane-4,4-dicarboxylic acid | Dihydro-2H-pyran-4,4(3H)-dicarboxylic acid | tetrahydro-4H-pyran-4,4-dicarboxylic acid | Tetrahydropyran-4-dicarboxylic acid

Storage

Room temperature

Specifications

Sinónimos

tetrahydropyran-4, 4-dicarboxylic acid | oxane-4, 4-dicarboxylic acid | Dihydro-2H-pyran-4, 4(3H)-dicarboxylic acid | tetrahydro-4H-pyran-4, 4-dicarboxylic acid | Tetrahydropyran-4-dicarboxylic acid

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1COCCC1(C(=O)O)C(=O)O
• IUPAC Name: oxane-4,4-dicarboxylic acid
• InChIKey: LAHAPBJSVSVFGR-UHFFFAOYSA-N
• INCHI: 1S/C7H10O5/c8-5(9)7(6(10)11)1-3-12-4-2-7/h1-4H2,(H,8,9)(H,10,11)
• Isómeros SMILES: C1COCCC1(C(=O)O)C(=O)O
• PubChem CID: 219303
• Peso molecular: 174.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxanes
• Alternative Parents: Dicarboxylic acids and derivatives Oxacyclic compounds Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxane - Dicarboxylic acid or derivatives - Oxacycle - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
• 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

Propiedades químicas y físicas

• Peso molecular: 174.150 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 174.053 Da
• Monoisotopic Mass: 174.053 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• 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