Calcium Gluconate Monohydrate - ≥99% , CAS No.66905-23-5

CAS: 66905-23-5 Cat. No.: C110858 Molecular Weight: 448.39

GRADE & PURITY ≥99%

Synonyms

AKOS026749888 | FT-0652502 | A836564 | A820114 | calcium 2,3,4,5,6-pentahydroxyhexanoate | Calcium D-gluconate;Gluconic acid hemicalcium salt | calcium;2,3,4,5,6-pentahydroxyhexanoate | FT-0623395 | calciumgluconate | A812525 | SCHEMBL20547381

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS026749888 | FT-0652502 | A836564 | A820114 | calcium 2, 3, 4, 5, 6-pentahydroxyhexanoate | Calcium D-gluconate;Gluconic acid hemicalcium salt | calcium;2, 3, 4, 5, 6-pentahydroxyhexanoate | FT-0623395 | calciumgluconate | A812525 | SCHEMBL20547381

Specifications & Purity

≥99%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488195659
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195659
• Canonical Smiles: O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• IUPAC Name: calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;hydrate
• InChIKey: XLNFVCRGJZBQGX-XRDLMGPZSA-L
• INCHI: 1S/2C6H12O7.Ca.H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2*2-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t2*2-,3-,4+,5-;;/m11../s1
• Isomeric SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.O.[Ca+2]
• Alternate CAS: 18016-24-5
• Molecular Weight: 448.39
• Reaxy-Rn: 14447306
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14447306&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Sugar acids and derivatives
• Alternative Parents: Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Beta hydroxy acids and derivatives Hydroxy fatty acids Monosaccharides Secondary alcohols 1,2-diols Carboxylic acid salts Carboxylic acids Organic calcium salts Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Organic zwitterions Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Gluconic_acid - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Hydroxy fatty acid - Hydroxy acid - Fatty acyl - Fatty acid - Monosaccharide - 1,2-diol - Carboxylic acid salt - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic calcium salt - Polyol - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Primary alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
• 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): ca 195° dec.
• Molecular Weight: 430.370 g/mol
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 8
• Exact Mass: 430.064 Da
• Monoisotopic Mass: 430.064 Da
• Topological Polar Surface Area: 283.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 165.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 8
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

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