4-{2-[heptakis(2-methylpropyl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl]ethyl}cyclohexane-1,2-diol

• ChemBase ID: 151808
• Molecular Formular: C36H78O14Si8
• Molecular Mass: 959.68012
• Monoisotopic Mass: 958.35456943
• 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)CCC1CCC(C(C1)O)O
• Canonical SMILES: CC(C[Si]12O[Si]3(CCC4CCC(C(C4)O)O)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)C
• InChI: InChI=1S/C36H78O14Si8/c1-27(2)20-52-39-51(18-17-34-15-16-35(37)36(38)19-34)40-53(21-28(3)4)44-55(42-52,23-30(7)8)48-58(26-33(13)14)49-56(43-52,24-31(9)10)45-54(41-51,22-29(5)6)47-57(46-53,50-58)25-32(11)12/h27-38H,15-26H2,1-14H3
• InChIKey: SPLVLZDHFGEUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]ethyl}cyclohexane-1,2-diol
• IUPAC Traditional name: 4-{2-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]ethyl}cyclohexane-1,2-diol
• Synonyms: 1-(2-trans-Cyclohexanediol)ethyl-3,5,7,9,11,13,15-isobutylpentacyclo[9.5.1.13,9 .15,15.17,13]octasiloxane; trans-Cyclohexanediolisobutyl-POSS®; POSS®-trans-cyclohexanediol-isobutyl substituted; PSS-(2-(trans-3,4-Cyclohexanediol)ethyl)-Heptaisobutyl substituted; 1-(2-反式-环己二醇)乙基-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®-反式-环己二醇-异丁基取代; 反式-环己二醇异丁基-POSS®; PSS-(2-(反式-3,4-环己二醇)乙基)-七异丁基取代

Database IDs

• CAS Number: 480439-48-3
• PubChem SID: 162245954
• PubChem CID: 3641239

CALCULATED PROPERTIES

• Acid pKa: 13.904679
• H Acceptors: 14
• H Donor: 2
• LogD (pH = 5.5): 11.7581
• LogD (pH = 7.4): 11.7581
• Log P: 11.7581
• Molar Refractivity: 189.4586 cm^3
• Polarizability: 95.970245 Å^3
• Polar Surface Area: 151.22 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: acetone: soluble; acetonitrile: insoluble; chloroform: soluble; hexane: soluble; THF: soluble
• Melting Point: 160 °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): C36H78O14Si8

DETAILS

Sigma Aldrich - 560286

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