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136864-48-7 molecular structure
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octakis({dimethyl[3-(oxiran-2-ylmethoxy)propyl]silyl}oxy)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane

ChemBase ID: 153017
Molecular Formular: C64H136O36Si16
Molecular Mass: 1931.11104
Monoisotopic Mass: 1928.51195518
SMILES and InChIs

SMILES:
C[Si](C)(CCCOCC1CO1)O[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)O[Si](C)(C)CCCOCC1CO1)O[Si](C)(C)CCCOCC1CO1)O[Si](C)(C)CCCOCC1CO1)O[Si](C)(C)CCCOCC1CO1)O[Si](C)(C)CCCOCC1CO1)O[Si](C)(C)CCCOCC1CO1)O[Si](C)(C)CCCOCC1CO1
Canonical SMILES:
C[Si](O[Si]12O[Si]3(O[Si](CCCOCC4OC4)(C)C)O[Si]4(O[Si](O2)(O[Si](CCCOCC2OC2)(C)C)O[Si]2(O[Si](O1)(O[Si](CCCOCC1OC1)(C)C)O[Si](O3)(O[Si](CCCOCC1OC1)(C)C)O[Si](O4)(O2)O[Si](CCCOCC1OC1)(C)C)O[Si](CCCOCC1OC1)(C)C)O[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C
InChI:
InChI=1S/C64H136O36Si16/c1-101(2,33-17-25-65-41-57-49-73-57)81-109-89-110(82-102(3,4)34-18-26-66-42-58-50-74-58)92-113(85-105(9,10)37-21-29-69-45-61-53-77-61)94-111(90-109,83-103(5,6)35-19-27-67-43-59-51-75-59)96-115(87-107(13,14)39-23-31-71-47-63-55-79-63)97-112(91-109,84-104(7,8)36-20-28-68-44-60-52-76-60)95-114(93-110,86-106(11,12)38-22-30-70-46-62-54-78-62)99-116(98-113,100-115)88-108(15,16)40-24-32-72-48-64-56-80-64/h57-64H,17-56H2,1-16H3
InChIKey:
HCMVSVWSKGFMKX-UHFFFAOYSA-N

Cite this record

CBID:153017 http://www.chembase.cn/molecule-153017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octakis({dimethyl[3-(oxiran-2-ylmethoxy)propyl]silyl}oxy)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane
IUPAC Traditional name
octakis({dimethyl[3-(oxiran-2-ylmethoxy)propyl]silyl}oxy)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane
Synonyms
PSS-Octa[(3-glycidyloxypropyl)dimethylsiloxy] substituted
八[(3-氧化缩水甘油丙基)二甲基硅氧基]取代的 PSS
CAS Number
136864-48-7
PubChem SID
162247157
PubChem CID
58999456

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
593869 external link Add to cart Please log in.
Data Source Data ID
PubChem 58999456 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 36  H Donor
LogD (pH = 5.5) 9.4432  LogD (pH = 7.4) 9.4432 
Log P 9.4432  Molar Refractivity 362.7328 cm3
Polarizability 182.19804 Å3 Polar Surface Area 358.68 Å2
Rotatable Bonds 64  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
chloroform: soluble expand Show data source
H2O: insoluble expand Show data source
hexane: soluble expand Show data source
THF: soluble expand Show data source
toluene: soluble expand Show data source
Flash Point
165.2 °F expand Show data source
74 °C expand Show data source
Density
1.150 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.459(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, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Empirical Formula (Hill Notation)
C64H136O36Si16 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 593869 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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