3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl]propan-1-ol

• ChemBase ID: 141922
• Molecular Formular: C31H70O13Si8
• Molecular Mass: 875.5637
• Monoisotopic Mass: 874.29705456
• 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)CCCO
• Canonical SMILES: OCCC[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
• InChI: InChI=1S/C31H70O13Si8/c1-25(2)18-46-33-45(17-15-16-32)34-47(19-26(3)4)38-49(36-46,21-28(7)8)42-52(24-31(13)14)43-50(37-46,22-29(9)10)39-48(35-45,20-27(5)6)41-51(40-47,44-52)23-30(11)12/h25-32H,15-24H2,1-14H3
• InChIKey: KHIWQVOGMPGXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]propan-1-ol
• IUPAC Traditional name: 3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]propan-1-ol
• Synonyms: 3-Hydroxypropylheptaisobutyl-POSS®; PSS-(3-Hydroxypropyl)-heptaisobutyl substituted; 3-羟丙基七异丁基-POSS®; PSS-(3-羟丙基)-取代七异丁基

Database IDs

• PubChem SID: 162236155
• PubChem CID: 71310705

CALCULATED PROPERTIES

• Acid pKa: 15.9718485
• H Acceptors: 13
• H Donor: 1
• LogD (pH = 5.5): 11.2711
• LogD (pH = 7.4): 11.2711
• Log P: 11.2711
• Molar Refractivity: 167.1623 cm^3
• Polarizability: 86.87696 Å^3
• Polar Surface Area: 130.99 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

Sigma Aldrich - 637920

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