Calcium 2,5-Diketogluconate
[CAS# 53736-12-2]

Identification

• Name: Calcium 2,5-Diketogluconate
• Synonyms: Calcium (3S,4S)-3,4,6-Trihydroxy-2,5-Dioxo-Hexanoate; Calcium (3S,4S)-3,4,6-Trihydroxy-2,5-Diketo-Hexanoate; 2,5-Diketogluconate
• Molecular Formula: C₁₂H₁₄CaO₁₄
• Molecular Weight: 422.31
• CAS Registry Number: 53736-12-2
• SMILES: [C@H](O)([C@H](O)C(=O)CO)C(=O)C([O-])=O.[C@H](O)([C@H](O)C(=O)CO)C(=O)C([O-])=O.[Ca++]
• InChI: 1S/2C6H8O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*3-4,7,9-10H,1H2,(H,12,13);/q;;+2/p-2/t2*3-,4+;/m11./s1
• InChIKey: RKFLKNFLAJISPF-OGXRZFKVSA-L

Properties

• Boiling point: 506.6°C at 760 mmHg (Cal.)
• Flash point: 274.3°C (Cal.)