calcium bis(bis(2-ethylhexyl) phosphate)

• ChemBase ID: 157027
• Molecular Formular: C32H68CaO8P2
• Molecular Mass: 682.903042
• Monoisotopic Mass: 682.40153338
• SMILES: CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.[Ca+2]
• Canonical SMILES: CCCCC(COP(=O)(OCC(CCCC)CC)[O-])CC.CCCCC(COP(=O)(OCC(CCCC)CC)[O-])CC.[Ca+2]
• InChI: InChI=1S/2C16H35O4P.Ca/c2*1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;/h2*15-16H,5-14H2,1-4H3,(H,17,18);/q;;+2/p-2
• InChIKey: DMYIMYPKMVWFOS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(bis(2-ethylhexyl) phosphate)
• IUPAC Traditional name: calcium bis(bis(2-ethylhexyl) phosphate)
• Synonyms: Bis-(2-ethylhexyl)phosphate hemicalcium salt; Phosphoric acid di(2-ethylhexyl)ester hemicalcium salt; hemi-Calcium bis(2-ethylhexyl)phosphate; 双(2-乙基己基)磷酸酯 半钙盐; 磷酸双(2-乙基己基)酯 半钙盐; 双(2-乙基己基)磷酸半钙

Database IDs

• CAS Number: 10442-05-4
• MDL Number: MFCD16652519
• PubChem SID: 162251164
• PubChem CID: 13734220

CALCULATED PROPERTIES

• Acid pKa: 1.9358332
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4317641
• LogD (pH = 7.4): 3.4049277
• Log P: 5.7809734
• Molar Refractivity: 86.7912 cm^3
• Polarizability: 35.19921 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (CHN)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C32H70O8P2Ca

DETAILS

Sigma Aldrich - 08733

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH