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307496-19-1 molecular structure
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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 and InChIs

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

Cite this record

CBID:135493 http://www.chembase.cn/molecule-135493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
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
CAS Number
307496-19-1
MDL Number
MFCD02093707
PubChem SID
162229767
PubChem CID
4452238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
517542 external link Add to cart Please log in.
Data Source Data ID
PubChem 4452238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 12  H Donor
LogD (pH = 5.5) 13.5362  LogD (pH = 7.4) 13.5362 
Log P 13.5362  Molar Refractivity 207.0938 cm3
Polarizability 102.202866 Å3 Polar Surface Area 110.76 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C43H76O12Si8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 517542 external link
Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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