3-{3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl]propoxy}propane-1,2-diol

• ChemBase ID: 151819
• Molecular Formular: C34H76O15Si8
• Molecular Mass: 949.64224
• Monoisotopic Mass: 948.33383399
• SMILES: CC(C)C[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CCCOCC(CO)O
• Canonical SMILES: OCC(COCCC[Si]12O[Si]3(CC(C)C)O[Si]4(O[Si](O2)(CC(C)C)O[Si]2(O[Si](O1)(CC(C)C)O[Si](O3)(CC(C)C)O[Si](O4)(O2)CC(C)C)CC(C)C)CC(C)C)O
• InChI: InChI=1S/C34H76O15Si8/c1-27(2)20-51-38-50(17-15-16-37-19-34(36)18-35)39-52(21-28(3)4)43-54(41-51,23-30(7)8)47-57(26-33(13)14)48-55(42-51,24-31(9)10)44-53(40-50,22-29(5)6)46-56(45-52,49-57)25-32(11)12/h27-36H,15-26H2,1-14H3
• InChIKey: DXYPXQNYEYJHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]propoxy}propane-1,2-diol
• IUPAC Traditional name: 3-{3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]propoxy}propane-1,2-diol
• Synonyms: 1,2-Propanediolisobutyl-POSS®; 1-(2,3-Propanediol)propoxy-3,5,7,9,11,13,15-isobutylpentacyclo-[9.5.1.13,9.15,15.17,13]octasiloxane; POSS®-1,2-propanediol-isobutyl substituted; PSS-(2,3-Propanediol)propoxy-Heptaisobutyl substituted; 1,2-丙二醇异丁基-POSS®; 1-(2,3-丙二醇)丙氧基-3,5,7,9,11,13,15-异丁基五环-[9.5.1.13,9.15,15.17,13]八硅氧烷; POSS®-1,2-丙二醇-异丁基取代; PSS-(2,3-丙二醇)丙氧基-七异丁基取代

Database IDs

• CAS Number: 480439-49-4
• PubChem SID: 162245965
• PubChem CID: 4345952

CALCULATED PROPERTIES

• Acid pKa: 13.641532
• H Acceptors: 15
• H Donor: 2
• LogD (pH = 5.5): 10.4338
• LogD (pH = 7.4): 10.4338
• Log P: 10.4338
• Molar Refractivity: 184.1683 cm^3
• Polarizability: 93.76898 Å^3
• Polar Surface Area: 160.45 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: acetone: soluble; acetonitrile: insoluble; chloroform: soluble; hexane: soluble; THF: soluble
• Melting Point: 117-123 °C(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C34H76O15Si8

DETAILS

Sigma Aldrich - 560308

Packaging
5 g in glass bottle
Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.