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158612-88-5 molecular structure
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ethyl 2-oxo(3-13C)propanoate

ChemBase ID: 135711
Molecular Formular: C5H8O3
Molecular Mass: 117.10787484
Monoisotopic Mass: 117.05069895
SMILES and InChIs

SMILES:
CCOC(=O)C(=O)[13CH3]
Canonical SMILES:
CCOC(=O)C(=O)[13CH3]
InChI:
InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3/i2+1
InChIKey:
XXRCUYVCPSWGCC-VQEHIDDOSA-N

Cite this record

CBID:135711 http://www.chembase.cn/molecule-135711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-oxo(3-13C)propanoate
IUPAC Traditional name
ethyl 2-oxo(3-13C)propanoate
Synonyms
Ethyl pyruvate-3-13C
丙酮酸乙酯-3-13C
CAS Number
158612-88-5
MDL Number
MFCD00144294
PubChem SID
162229984
PubChem CID
71309388

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
676594 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.90274  H Acceptors
H Donor LogD (pH = 5.5) 0.80190927 
LogD (pH = 7.4) 0.80190927  Log P 0.80190927 
Molar Refractivity 27.5074 cm3 Polarizability 10.856309 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-58 °C expand Show data source
Boiling Point
144 °C expand Show data source
Flash Point
114.8 °F expand Show data source
46 °C expand Show data source
Mass Shift
M+1 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
16 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 % 13C expand Show data source
Mol. Weight
mol wt 117.08 by atom % calculation expand Show data source
Linear Formula
13CH3COCO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 676594 external link
Packaging
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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