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106139-40-6 molecular structure
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(1,2-13C2)ethenyl acetate

ChemBase ID: 151101
Molecular Formular: C4H6O2
Molecular Mass: 88.07454968
Monoisotopic Mass: 88.04348911
SMILES and InChIs

SMILES:
CC(=O)O[13CH]=[13CH2]
Canonical SMILES:
CC(=O)O[13CH]=[13CH2]
InChI:
InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3/i1+1,3+1
InChIKey:
XTXRWKRVRITETP-ZKDXJZICSA-N

Cite this record

CBID:151101 http://www.chembase.cn/molecule-151101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2-13C2)ethenyl acetate
IUPAC Traditional name
(1,2-13C2)ethenyl acetate
Synonyms
Vinyl-13C2 acetate
乙烯基-13C2醋酸酯
CAS Number
106139-40-6
MDL Number
MFCD01073860
PubChem SID
24872837
162245259
PubChem CID
16213619

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
493481 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213619 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.42722273  LogD (pH = 7.4) 0.42722273 
Log P 0.42722273  Molar Refractivity 21.105 cm3
Polarizability 8.640089 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
-93 °C(lit.) expand Show data source
Boiling Point
72-73 °C(lit.) expand Show data source
Flash Point
17.6 °F expand Show data source
-8 °C expand Show data source
Density
0.956 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.395(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1301 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
2 expand Show data source
Risk Statements
11 expand Show data source
Safety Statements
16 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-H315 expand Show data source
GHS Precautionary statements
P210 expand Show data source
RID/ADR
UN 1301 3/PG 2 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Contains
~0.1% hydroquinone as stabilizer expand Show data source
Mol. Weight
mol wt 88.06 by atom % calculation expand Show data source
Linear Formula
CH3CO213CH=13CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 493481 external link
Packaging
1 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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