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55145-45-4 molecular structure
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4-[(tert-butyldimethylsilyl)oxy]cyclohexan-1-one

ChemBase ID: 142286
Molecular Formular: C12H24O2Si
Molecular Mass: 228.40326
Monoisotopic Mass: 228.15455654
SMILES and InChIs

SMILES:
CC(C)(C)[Si](C)(C)OC1CCC(=O)CC1
Canonical SMILES:
CC([Si](OC1CCC(=O)CC1)(C)C)(C)C
InChI:
InChI=1S/C12H24O2Si/c1-12(2,3)15(4,5)14-11-8-6-10(13)7-9-11/h11H,6-9H2,1-5H3
InChIKey:
HXKBGMNGSYGPRB-UHFFFAOYSA-N

Cite this record

CBID:142286 http://www.chembase.cn/molecule-142286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(tert-butyldimethylsilyl)oxy]cyclohexan-1-one
IUPAC Traditional name
4-[(tert-butyldimethylsilyl)oxy]cyclohexan-1-one
Synonyms
4-((tert-ButyldiMethylsilyl)oxy)cyclohexanone
4-(tert-Butyldimethylsilyloxy)cyclohexanone
4-(叔丁基二甲基硅杂氧基)环己酮
CAS Number
55145-45-4
MDL Number
MFCD06411307
PubChem SID
24882914
162236516
PubChem CID
10609430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10609430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.897532  H Acceptors
H Donor LogD (pH = 5.5) 3.0335 
LogD (pH = 7.4) 3.0335  Log P 3.0335 
Molar Refractivity 59.765 cm3 Polarizability 25.798744 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
85 °C/1 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
0.909 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4530(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
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H24O2Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638153 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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