1,3,5,7,9,11,13-heptakis(2-methylpropyl)-15-(prop-2-en-1-yl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane

• ChemBase ID: 151498
• Molecular Formular: C31H68O12Si8
• Molecular Mass: 857.54842
• Monoisotopic Mass: 856.28648987
• 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)CC=C
• Canonical SMILES: C=CC[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/C31H68O12Si8/c1-16-17-44-32-45(18-25(2)3)35-48(21-28(8)9)37-46(33-44,19-26(4)5)39-50(23-30(12)13)40-47(34-44,20-27(6)7)38-49(36-45,22-29(10)11)42-51(41-48,43-50)24-31(14)15/h16,25-31H,1,17-24H2,2-15H3
• InChIKey: PSHVSOPQXBHADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,7,9,11,13-heptakis(2-methylpropyl)-15-(prop-2-en-1-yl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• IUPAC Traditional name: 1,3,5,7,9,11,13-heptakis(2-methylpropyl)-15-(prop-2-en-1-yl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• Synonyms: 1-Allyl-3,5,7,9,11,13,15-heptaisobutylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane; Isobutyl(allyl)-POSS®; PSS-Allyl-Heptaisobutyl substituted; 1-烯丙基-3,5,7,9,11,13,15-七异丁基五环[9.5.1.13,9.15,15.17,13]八硅氧烷; 异丁基(烯丙基)-POSS®; PSS-烯丙基-七异丁基取代

Database IDs

• CAS Number: 351003-00-4
• MDL Number: MFCD03427032
• PubChem SID: 162245651
• PubChem CID: 4638355

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 12.7027
• LogD (pH = 7.4): 12.7027
• Log P: 12.7027
• Molar Refractivity: 165.1673 cm^3
• Polarizability: 85.957146 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 231-236 °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): C31H68O12Si8

DETAILS

Sigma Aldrich - 534420

Packaging
1, 5 g in glass bottle
Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.