3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl]propyl 2-methylprop-2-enoate

• ChemBase ID: 149809
• Molecular Formular: C35H74O14Si8
• Molecular Mass: 943.63766
• Monoisotopic Mass: 942.3232693
• 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)CCCOC(=O)C(=C)C
• Canonical SMILES: CC(C[Si]12O[Si]3(CCCOC(=O)C(=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)C
• InChI: InChI=1S/C35H74O14Si8/c1-27(2)20-51-38-50(19-17-18-37-35(36)34(15)16)39-52(21-28(3)4)43-54(41-51,23-30(7)8)47-57(26-33(13)14)48-55(42-51,24-31(9)10)44-53(40-50,22-29(5)6)46-56(45-52,49-57)25-32(11)12/h27-33H,15,17-26H2,1-14,16H3
• InChIKey: CVYLJMBNVJQTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]propyl 2-methylprop-2-enoate
• IUPAC Traditional name: 3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]propyl 2-methylprop-2-enoate
• Synonyms: 3-(3,5,7,9,11,13,15-Heptaisobutylpentacyclo[9.5.13,9.15,15.17,13]octasiloxan-1-yl)propylmethacrylate; PSS-(1-Propylmethacrylate)-Heptaisobutyl substituted; 3-(3,5,7,9,11,13,15-七异丁基五环[9.5.13,9.15,15.17,13]八硅氧烷-1-基)丙基甲基丙烯酸酯; PSS-(1-丙基异丁烯酸)-七异丁基取代

Database IDs

• CAS Number: 307531-94-8
• MDL Number: MFCD02683452
• PubChem SID: 162243971
• PubChem CID: 3298366

CALCULATED PROPERTIES

• Rotatable Bonds: 20
• Lipinski's Rule of Five: false
• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 13.4305
• LogD (pH = 7.4): 13.4305
• Log P: 13.4305
• Molar Refractivity: 185.3186 cm^3
• Polarizability: 94.135025 Å^3
• Polar Surface Area: 137.06 Å^2

PROPERTIES

Physical Property

• Melting Point: 108-112 °C(lit.)
• Flash Point: >110 °C; >230 °F

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): C35H74O14Si8

DETAILS

Sigma Aldrich - 534633

Packaging
5 g in glass bottle