Sodium 3,4-dihydro-2H-pyran-2-carboxylate - ≥95% , CAS No.16698-52-5

CAS: 16698-52-5 Cat. No.: S1028167 Molecular Weight: 150.11 PubChem CID: 23665163

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(OC=C1)C(=O)[O-].[Na+]
• IUPAC Name: sodium;3,4-dihydro-2H-pyran-2-carboxylate
• InChIKey: QLCKHRQGBNMBPB-UHFFFAOYSA-M
• INCHI: 1S/C6H8O3.Na/c7-6(8)5-3-1-2-4-9-5;/h2,4-5H,1,3H2,(H,7,8);/q;+1/p-1
• Isomeric SMILES: C1CC(OC=C1)C(=O)[O-].[Na+]
• PubChem CID: 23665163
• Molecular Weight: 150.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrans
• Alternative Parents: Carboxylic acid salts Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyran - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Oxacycle - Organic oxide - Organooxygen compound - Organic salt - Organic sodium salt - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic cation - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrans. These are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.
• 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: 150.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 150.029 Da
• Monoisotopic Mass: 150.029 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 144.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3