calcium bis(hexa-2,4-dienoate)

• ChemBase ID: 69868
• Molecular Formular: C12H14CaO4
• Molecular Mass: 262.31516
• Monoisotopic Mass: 262.05179991
• SMILES: [Ca+2].C(=O)(/C=C/C=C/C)[O-].C(=O)(/C=C/C=C/C)[O-]
• Canonical SMILES: C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C6H8O2.Ca/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);/q;;+2/p-2/b2*3-2+,5-4+
• InChIKey: MCFVRESNTICQSJ-RJNTXXOISA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(hexa-2,4-dienoate); calcium bis((2E,4E)-hexa-2,4-dienoate)
• IUPAC Traditional name: calcium disorbate; calcium bis((2E,4E)-hexa-2,4-dienoate)
• Synonyms: Calcium sorbate; Calcium (2E,4E)-hexa-2,4-dienoate

Database IDs

• CAS Number: 7492-55-9
• MDL Number: MFCD00043805
• PubChem SID: 162035593
• PubChem CID: 6433506
• Chemspider ID: 4938651
• Wikipedia Title: Calcium_sorbate

CALCULATED PROPERTIES

• Acid pKa: 5.0070066
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.833179
• LogD (pH = 7.4): -0.91733533
• Log P: 1.446798
• Molar Refractivity: 44.1206 cm^3
• Polarizability: 11.702172 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: very slightly soluble in organic solvents, fats and oils; very slightly soluble in water

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%