1-[2-(cyclohex-3-en-1-yl)ethyl]-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane

• ChemBase ID: 135493
• Molecular Formular: C43H76O12Si8
• Molecular Mass: 1009.74034
• Monoisotopic Mass: 1008.34909013
• SMILES: C1CCC(C1)[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)CCC1CCC=CC1
• Canonical SMILES: C1=CCC(CC1)CC[Si]12O[Si]3(O[Si]4(O[Si](O2)(O[Si]2(O[Si](O1)(O[Si](O3)(O[Si](O4)(O2)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1
• InChI: InChI=1S/C43H76O12Si8/c1-2-18-36(19-3-1)34-35-56-44-57(37-20-4-5-21-37)47-60(40-26-10-11-27-40)49-58(45-56,38-22-6-7-23-38)51-62(42-30-14-15-31-42)52-59(46-56,39-24-8-9-25-39)50-61(48-57,41-28-12-13-29-41)54-63(53-60,55-62)43-32-16-17-33-43/h1-2,36-43H,3-35H2
• InChIKey: KBSDLBVPAHQCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclohex-3-en-1-yl)ethyl]-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• IUPAC Traditional name: 1-[2-(cyclohex-3-en-1-yl)ethyl]-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• Synonyms: 1-[2-(3-Cyclohexen-1-yl)ethyl]-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.13,9.15,15.17,13]octasiloxane; Cyclohexenylethyl-POSS®; PSS-[2-(3-Cyclohexen-1-yl)ethyl]-Heptacyclopentyl substituted; 1-[2-(3-环己烯-1-基)乙基]-3,5,7,9,11,13,15-七环戊基五环[9.5.13,9.15,15.17,13]八硅氧烷; 环己烯基乙基-POSS®; PSS-[2-(3-环己烯)乙基]-七环戊基取代

Database IDs

• CAS Number: 307496-19-1
• MDL Number: MFCD02093707
• PubChem SID: 162229767
• PubChem CID: 4452238

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 13.5362
• LogD (pH = 7.4): 13.5362
• Log P: 13.5362
• Molar Refractivity: 207.0938 cm^3
• Polarizability: 102.202866 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C43H76O12Si8

DETAILS

Sigma Aldrich - 517542

Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.