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302911-89-3 molecular structure
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ethyl 3-(trimethylsilyl)(2H4)propanoate

ChemBase ID: 137460
Molecular Formular: C8H18O2Si
Molecular Mass: 174.31282
Monoisotopic Mass: 174.10760635
SMILES and InChIs

SMILES:
C(C(=O)OCC)C[Si](C)(C)C
Canonical SMILES:
CCOC(=O)CC[Si](C)(C)C
InChI:
InChI=1S/C8H18O2Si/c1-5-10-8(9)6-7-11(2,3)4/h5-7H2,1-4H3
InChIKey:
JCANPYOQOFSGFD-UHFFFAOYSA-N

Cite this record

CBID:137460 http://www.chembase.cn/molecule-137460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(trimethylsilyl)(2H4)propanoate
IUPAC Traditional name
ethyl 3-(trimethylsilyl)(2H4)propanoate
Synonyms
Ethyl 3-(trimethylsilyl)propionate-2,2,3,3-d4
乙基 3-(三甲基硅基)丙酸酯-2,2,3,3-d4
CAS Number
302911-89-3
MDL Number
MFCD00239450
PubChem SID
24868379
162231722
PubChem CID
16212916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
448052 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2618  LogD (pH = 7.4) 2.2618 
Log P 2.2618  Molar Refractivity 42.5473 cm3
Polarizability 19.165934 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
93 °C/40 mmHg(lit.) expand Show data source
Flash Point
127.4 °F expand Show data source
53 °C expand Show data source
Density
0.896 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.615(lit.) expand Show data source
Mass Shift
M+4 expand Show data source
UN Number
3272 expand Show data source
MSDS Link
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
RID/ADR
UN 3272 3/PG 3 expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Mol. Weight
mol wt 178.30 by atom % calculation expand Show data source
Linear Formula
(CH3)3SiCD2CD2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 448052 external link
Packaging
1, 5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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