heptakis(2-methylpropyl)tricyclo[7.3.3.15,11]heptasiloxane-3,7,14-triol

• ChemBase ID: 150783
• Molecular Formular: C28H66O12Si7
• Molecular Mass: 791.41494
• Monoisotopic Mass: 790.29391328
• SMILES: CC(C)C[Si]1(O[Si]2(O[Si](O[Si]3(O[Si](O[Si](O1)(O[Si](O2)(O3)CC(C)C)CC(C)C)(CC(C)C)O)CC(C)C)(CC(C)C)O)CC(C)C)O
• Canonical SMILES: CC(C[Si]12O[Si]3(CC(C)C)O[Si](O[Si](O2)(CC(C)C)O[Si](O[Si](O1)(CC(C)C)O[Si](O3)(O)CC(C)C)(O)CC(C)C)(O)CC(C)C)C
• InChI: InChI=1S/C28H66O12Si7/c1-22(2)15-41(29)32-44(18-25(7)8)34-42(30,16-23(3)4)36-46(20-27(11)12)37-43(31,17-24(5)6)35-45(33-41,19-26(9)10)39-47(38-44,40-46)21-28(13)14/h22-31H,15-21H2,1-14H3
• InChIKey: APIBTMSFBUJAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptakis(2-methylpropyl)tricyclo[7.3.3.1^5,^1^1]heptasiloxane-3,7,14-triol
• IUPAC Traditional name: heptakis(2-methylpropyl)tricyclo[7.3.3.1^5,^1^1]heptasiloxane-3,7,14-triol
• Synonyms: Isobutyltrisilanol-POSS®; 1,3,5,7,9,11,14-Heptaisobutyltricyclo[7.3.3.15,11]heptasiloxane-endo-3,7,14-triol; 1,3,5,7,9,11,14-七异丁基三环[7.3.3.15,11]七硅氧烷-内-3,7,14-三醇

Database IDs

• CAS Number: 307531-92-6
• MDL Number: MFCD02683450
• PubChem SID: 24878039; 162244943
• PubChem CID: 4381659

CALCULATED PROPERTIES

• Acid pKa: 7.9077506
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 9.511912
• LogD (pH = 7.4): 9.385965
• Log P: 9.5136
• Molar Refractivity: 154.1987 cm^3
• Polarizability: 78.99691 Å^3
• Polar Surface Area: 143.76 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 139-143 °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): C28H66O12Si7

DETAILS

Sigma Aldrich - 534463

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