ethyl 11-{heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl}undecanoate

• ChemBase ID: 137117
• Molecular Formular: C48H88O14Si8
• Molecular Mass: 1113.88792
• Monoisotopic Mass: 1112.43281975
• SMILES: CCOC(=O)CCCCCCCCCC[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)C1CCCC1
• Canonical SMILES: CCOC(=O)CCCCCCCCCC[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/C48H88O14Si8/c1-2-50-48(49)39-9-7-5-3-4-6-8-24-40-63-51-64(41-25-10-11-26-41)54-67(44-31-16-17-32-44)56-65(52-63,42-27-12-13-28-42)58-69(46-35-20-21-36-46)59-66(53-63,43-29-14-15-30-43)57-68(55-64,45-33-18-19-34-45)61-70(60-67,62-69)47-37-22-23-38-47/h41-47H,2-40H2,1H3
• InChIKey: NZSJZEJLPZSQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 11-{heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl}undecanoate
• IUPAC Traditional name: ethyl 11-{heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl}undecanoate
• Synonyms: Ethyl 3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane-1-undecanoate; Ethyl undecanoate-POSS®; PSS-[1-(Ethyl undecanoate)]-Heptacyclopentyl substituted; 3,5,7,9,11,13,15-七环戊基五环[9.5.1.13,9.15,15.17,13]八硅氧烷-1-十一酸乙酯; 十一酸乙酯-POSS®; PSS-[1-(乙基十一酸)]-七环戊基取代

Database IDs

• CAS Number: 308103-65-3
• MDL Number: MFCD01321344
• PubChem SID: 162231382; 24871403
• PubChem CID: 3686692

CALCULATED PROPERTIES

• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 14.6967
• LogD (pH = 7.4): 14.6967
• Log P: 14.6967
• Molar Refractivity: 232.8179 cm^3
• Polarizability: 113.1692 Å^3
• Polar Surface Area: 137.06 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 259-264 °C(lit.)

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): C48H88O14Si8

DETAILS

Sigma Aldrich - 477680

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