3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

• ChemBase ID: 145392
• Molecular Formular: C53H58O6P2
• Molecular Mass: 852.971542
• Monoisotopic Mass: 852.37086284
• SMILES: CC(C)(c1ccccc1)c1ccc(c(c1)C(C)(C)c1ccccc1)OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)c1ccccc1)C(C)(C)c1ccccc1
• Canonical SMILES: CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(c1ccccc1)(C)C)C(c1ccccc1)(C)C)C(c1ccccc1)(C)C)(c1ccccc1)C
• InChI: InChI=1S/C53H58O6P2/c1-49(2,39-21-13-9-14-22-39)43-29-31-47(45(33-43)51(5,6)41-25-17-11-18-26-41)58-60-54-35-53(36-55-60)37-56-61(57-38-53)59-48-32-30-44(50(3,4)40-23-15-10-16-24-40)34-46(48)52(7,8)42-27-19-12-20-28-42/h9-34H,35-38H2,1-8H3
• InChIKey: WBWXVCMXGYSMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
• IUPAC Traditional name: 3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
• Synonyms: 3,9-Bis(2,4-dicumylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane; 3,9-二(2,4-二枯基苯氧基)-2,4,8,10-四氧杂-3,9-二磷杂螺[5.5]十一烷

Database IDs

• CAS Number: 154862-43-8
• MDL Number: MFCD00274221
• PubChem SID: 24867739; 162239598
• PubChem CID: 164499

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 16.060297
• LogD (pH = 7.4): 16.060596
• Log P: 16.0606
• Molar Refractivity: 291.2123 cm^3
• Polarizability: 97.40816 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 229-232 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C53H58O6P2

DETAILS

Sigma Aldrich - 442216

Application
Antioxidant for polymers
Packaging
100 g in poly bottle