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41108-81-0 molecular structure
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tert-butyl 2-(trimethylsilyl)acetate

ChemBase ID: 138727
Molecular Formular: C9H20O2Si
Molecular Mass: 188.3394
Monoisotopic Mass: 188.12325641
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)C[Si](C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)C[Si](C)(C)C
InChI:
InChI=1S/C9H20O2Si/c1-9(2,3)11-8(10)7-12(4,5)6/h7H2,1-6H3
InChIKey:
HOHBQWITMXOSOW-UHFFFAOYSA-N

Cite this record

CBID:138727 http://www.chembase.cn/molecule-138727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-(trimethylsilyl)acetate
IUPAC Traditional name
tert-butyl 2-(trimethylsilyl)acetate
Synonyms
tert-Butyl trimethylsilylacetate
三甲基硅基乙酸叔丁酯
CAS Number
41108-81-0
EC Number
255-222-2
MDL Number
MFCD00042855
Beilstein Number
1930256
PubChem SID
162232978
24889717
PubChem CID
99527

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 99527 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3568  LogD (pH = 7.4) 2.3568 
Log P 2.3568  Molar Refractivity 47.0033 cm3
Polarizability 21.004597 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
67 °C/13 mmHg(lit.) expand Show data source
Flash Point
107.6 °F expand Show data source
42 °C expand Show data source
Density
0.86 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.417 expand Show data source
n20/D 1.418(lit.) expand Show data source
UN Number
3272 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
23-24/25 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3272 3/PG 3 expand Show data source
Purity
≥95.0% (GC) expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H20O2Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 92759 external link
Other Notes
Reagent for the synthesis of α,β-unsaturated esters1; Formation of β-keto esters2,3
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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