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

• ChemBase ID: 151822
• Molecular Formular: C31H69ClO12Si8
• Molecular Mass: 894.00936
• Monoisotopic Mass: 892.26316758
• 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)CCCCl
• Canonical SMILES: ClCCC[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/C31H69ClO12Si8/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/h25-31H,15-24H2,1-14H3
• InChIKey: XVYCGZTZIHTXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• IUPAC Traditional name: 1-(3-chloropropyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• Synonyms: 1-Chloropropyl-3,5,7,9,11,13,15-isobutylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane; Chloropropylisobutyl-PSS; PSS-Chloropropyl-isobutyl substituted; PSS-Chloropropyl-Heptaisobutyl substituted; 1-氯丙基-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; PSS-氯丙基-异丁基取代; 氯丙基异丁基-PSS; PSS-氯丙基-七异丁基取代

Database IDs

• CAS Number: 480438-84-4
• MDL Number: MFCD03427223
• PubChem SID: 162245968
• PubChem CID: 4109018

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 12.7178
• LogD (pH = 7.4): 12.7178
• Log P: 12.7178
• Molar Refractivity: 170.2133 cm^3
• Polarizability: 88.09306 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: acetonitrile: insoluble; chloroform: soluble; methanol: insoluble; THF: soluble
• Melting Point: 214-219 °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): C31H69ClO12Si8

DETAILS

Sigma Aldrich - 560332

Packaging
5 g in glass bottle