cobalt(2+) ion bis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate)

• ChemBase ID: 106711
• Molecular Formular: C16H30CoO14
• Molecular Mass: 505.3342
• Monoisotopic Mass: 505.09675064
• SMILES: [Co+2].CCC(O)(C(O)C(O)C(O)CO)C(=O)[O-].CCC(O)(C(O)C(O)C(O)CO)C(=O)[O-]
• Canonical SMILES: OCC(C(C(C(C(=O)[O-])(CC)O)O)O)O.OCC(C(C(C(C(=O)[O-])(CC)O)O)O)O.[Co+2]
• InChI: InChI=1S/2C8H16O7.Co/c2*1-2-8(15,7(13)14)6(12)5(11)4(10)3-9;/h2*4-6,9-12,15H,2-3H2,1H3,(H,13,14);/q;;+2/p-2
• InChIKey: DILUUGGORCMUNQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: cobalt(2+) ion bis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate)
• IUPAC Traditional name: cobalt(2+) bis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate)
• Synonyms: COBALT-2-ETHYLHEXOATE

Database IDs

• CAS Number: 136-52-7
• PubChem SID: 162087313
• PubChem CID: 44135479

CALCULATED PROPERTIES

• Acid pKa: 3.560652
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.38775
• LogD (pH = 7.4): -5.810829
• Log P: -2.454456
• Molar Refractivity: 58.3454 cm^3
• Polarizability: 19.283978 Å^3
• Polar Surface Area: 141.28 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 160°C
• Density: 0.88 g/ml

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29