octakis({dimethyl[3-(oxiran-2-ylmethoxy)propyl]silyl}oxy)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane

• ChemBase ID: 153017
• Molecular Formular: C64H136O36Si16
• Molecular Mass: 1931.11104
• Monoisotopic Mass: 1928.51195518
• SMILES: C[Si](C)(CCCOCC1CO1)O[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)O[Si](C)(C)CCCOCC1CO1)O[Si](C)(C)CCCOCC1CO1)O[Si](C)(C)CCCOCC1CO1)O[Si](C)(C)CCCOCC1CO1)O[Si](C)(C)CCCOCC1CO1)O[Si](C)(C)CCCOCC1CO1)O[Si](C)(C)CCCOCC1CO1
• Canonical SMILES: C[Si](O[Si]12O[Si]3(O[Si](CCCOCC4OC4)(C)C)O[Si]4(O[Si](O2)(O[Si](CCCOCC2OC2)(C)C)O[Si]2(O[Si](O1)(O[Si](CCCOCC1OC1)(C)C)O[Si](O3)(O[Si](CCCOCC1OC1)(C)C)O[Si](O4)(O2)O[Si](CCCOCC1OC1)(C)C)O[Si](CCCOCC1OC1)(C)C)O[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C
• InChI: InChI=1S/C64H136O36Si16/c1-101(2,33-17-25-65-41-57-49-73-57)81-109-89-110(82-102(3,4)34-18-26-66-42-58-50-74-58)92-113(85-105(9,10)37-21-29-69-45-61-53-77-61)94-111(90-109,83-103(5,6)35-19-27-67-43-59-51-75-59)96-115(87-107(13,14)39-23-31-71-47-63-55-79-63)97-112(91-109,84-104(7,8)36-20-28-68-44-60-52-76-60)95-114(93-110,86-106(11,12)38-22-30-70-46-62-54-78-62)99-116(98-113,100-115)88-108(15,16)40-24-32-72-48-64-56-80-64/h57-64H,17-56H2,1-16H3
• InChIKey: HCMVSVWSKGFMKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octakis({dimethyl[3-(oxiran-2-ylmethoxy)propyl]silyl}oxy)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• IUPAC Traditional name: octakis({dimethyl[3-(oxiran-2-ylmethoxy)propyl]silyl}oxy)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• Synonyms: PSS-Octa[(3-glycidyloxypropyl)dimethylsiloxy] substituted; 八[(3-氧化缩水甘油丙基)二甲基硅氧基]取代的 PSS

Database IDs

• CAS Number: 136864-48-7
• PubChem SID: 162247157
• PubChem CID: 58999456

CALCULATED PROPERTIES

• H Acceptors: 36
• H Donor: 0
• LogD (pH = 5.5): 9.4432
• LogD (pH = 7.4): 9.4432
• Log P: 9.4432
• Molar Refractivity: 362.7328 cm^3
• Polarizability: 182.19804 Å^3
• Polar Surface Area: 358.68 Å^2
• Rotatable Bonds: 64
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform: soluble; H2O: insoluble; hexane: soluble; THF: soluble; toluene: soluble
• Flash Point: 165.2 °F; 74 °C
• Density: 1.150 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Empirical Formula (Hill Notation): C64H136O36Si16

DETAILS

Sigma Aldrich - 593869

Packaging
1, 5 g in glass bottle