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117121-81-0 molecular structure
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(2H5)ethyl (2H3)acetate

ChemBase ID: 146969
Molecular Formular: C4H8O2
Molecular Mass: 88.10512
Monoisotopic Mass: 88.0524295
SMILES and InChIs

SMILES:
CC(=O)OCC
Canonical SMILES:
CCOC(=O)C
InChI:
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
InChIKey:
XEKOWRVHYACXOJ-UHFFFAOYSA-N

Cite this record

CBID:146969 http://www.chembase.cn/molecule-146969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H5)ethyl (2H3)acetate
IUPAC Traditional name
(2H5)ethyl (2H3)acetate
Synonyms
Ethyl-d5 acetate-d3
Ethyl acetate-d8
氘代乙酸乙酯-d8
乙酸乙酯-d8
CAS Number
117121-81-0
MDL Number
MFCD00190440
PubChem SID
24874128
162241161
PubChem CID
16213791

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
522899 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213791 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2793563  LogD (pH = 7.4) 0.2793563 
Log P 0.2793563  Molar Refractivity 22.1614 cm3
Polarizability 8.888966 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)
Melting Point
-84 °C(lit.) expand Show data source
Boiling Point
77 °C(lit.) expand Show data source
Flash Point
26.6 °F expand Show data source
-3 °C expand Show data source
Density
0.984 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.369(lit.) expand Show data source
Mass Shift
M+8 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1173 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36-66-67 expand Show data source
Safety Statements
16-26-33 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H319-H336 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1173 3/PG 2 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Purity
99% (CP) expand Show data source
Isotopic Purity
99.5 atom % D expand Show data source
Mol. Weight
mol wt 96.17 expand Show data source
Linear Formula
CD3CO2C2D5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 522899 external link
Packaging
1, 5 g in ampule
500 mg in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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