calcium bis(bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate)

• ChemBase ID: 158051
• Molecular Formular: C56H84CaO8P2
• Molecular Mass: 987.286882
• Monoisotopic Mass: 986.52673389
• SMILES: CC(C)(C)CC(C)(C)c1ccc(cc1)OP(=O)([O-])Oc1ccc(cc1)C(C)(C)CC(C)(C)C.CC(C)(C)CC(C)(C)c1ccc(cc1)OP(=O)([O-])Oc1ccc(cc1)C(C)(C)CC(C)(C)C.[Ca+2]
• Canonical SMILES: CC(c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(CC(C)(C)C)(C)C)[O-])(CC(C)(C)C)C.CC(c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(CC(C)(C)C)(C)C)[O-])(CC(C)(C)C)C.[Ca+2]
• InChI: InChI=1S/2C28H43O4P.Ca/c2*1-25(2,3)19-27(7,8)21-11-15-23(16-12-21)31-33(29,30)32-24-17-13-22(14-18-24)28(9,10)20-26(4,5)6;/h2*11-18H,19-20H2,1-10H3,(H,29,30);/q;;+2/p-2
• InChIKey: BSGUAHACNRXMLC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate)
• IUPAC Traditional name: calcium bis(bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate)
• Synonyms: Bis[4-(1,1,3,3-tetramethylbutyl)phenyl] phosphate calcium salt; hemi-Calcium bis[4-(1,1,3,3-tetramethylbutyl)phenyl] phosphate; 双[4-(1,1,3,3-四甲基丁基)苯基]磷酸酯 钙盐; 双[4-(1,1,3,3-四甲基丁基)苯基]磷酸半钙

Database IDs

• CAS Number: 40835-97-0
• MDL Number: MFCD00043425
• Beilstein Number: 7405516
• PubChem SID: 162252187; 24848855
• PubChem CID: 14513592

CALCULATED PROPERTIES

• Acid pKa: 0.8794574
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.720313
• LogD (pH = 7.4): 6.7178864
• Log P: 9.0942545
• Molar Refractivity: 135.8332 cm^3
• Polarizability: 54.183285 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: THF: soluble2 mg/10 mL, clear, colorless

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%; ≥97.0% (HPLC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C56H84CaO8P2

DETAILS

Sigma Aldrich - 15180

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Calcium-ion sensor in ion-selective electrodes1,2,3
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH