Calcium;(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate;hydrate

Base Information

• Chemical Name: Calcium;(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate;hydrate
• CAS No.: 1040352-40-6
• Molecular Formula: C12H20CaO15
• Molecular Weight: 444.36
• European Community (EC) Number: 689-642-6
• DSSTox Substance ID: DTXSID90584440
• Mol file: 1040352-40-6.mol

Synonyms:Calcium;(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate;hydrate;1040352-40-6;2-Keto-D-gluconic acid hemicalcium salt hydrate;304655-85-4;DTXSID90584440;Calcium D-fructosonate--water (1/2/1);F81500

Chemical Property of Calcium;(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate;hydrate

Chemical Property:

• PSA: 285.47000
• LogP: -9.30350
• Storage Temp.: 2-8°C
• Solubility.: H2O: 50 mg/mL, clear, colorless
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 8
• Exact Mass: 444.0428108
• Heavy Atom Count: 28
• Complexity: 196

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Keto-D-gluconic acid Hemicalcium Salt Monohydrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 3808734
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(C(C(C(=O)C(=O)[O-])O)O)O)O.C(C(C(C(C(=O)C(=O)[O-])O)O)O)O.O.[Ca+2]
• Isomeric SMILES: C([C@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)O.C([C@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)O.O.[Ca+2]
• Uses: D-?arabino-?2-?Hexulosonic Acid Calcium Salt Hydrate is the hydrous analogue of D-?arabino-?2-?Hexulosonic Acid Calcium Salt (H347030) which is used in manufacture of L-Ascorbic Acid and D-Erythorbic Acid from 2-Keto-gulonic Acid via enzymic lactonization.