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100548-44-5 molecular structure
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ethyl 3-oxo(4-13C)butanoate

ChemBase ID: 138435
Molecular Formular: C6H10O3
Molecular Mass: 131.13445484
Monoisotopic Mass: 131.06634902
SMILES and InChIs

SMILES:
CCOC(=O)CC(=O)[13CH3]
Canonical SMILES:
CCOC(=O)CC(=O)[13CH3]
InChI:
InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i2+1
InChIKey:
XYIBRDXRRQCHLP-VQEHIDDOSA-N

Cite this record

CBID:138435 http://www.chembase.cn/molecule-138435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-oxo(4-13C)butanoate
IUPAC Traditional name
ethyl 3-oxo(4-13C)butanoate
Synonyms
Ethyl acetoacetate-4-13C
乙酰乙酸乙酯-4-13C
CAS Number
100548-44-5
MDL Number
MFCD00083954
PubChem SID
162232691
24872471
PubChem CID
12196735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
489298 external link Add to cart Please log in.
Data Source Data ID
PubChem 12196735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.93099  H Acceptors
H Donor LogD (pH = 5.5) 0.7345275 
LogD (pH = 7.4) 0.73326755  Log P 0.5012103 
Molar Refractivity 32.0566 cm3 Polarizability 12.67607 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
-43 °C(lit.) expand Show data source
Boiling Point
181 °C(lit.) expand Show data source
Flash Point
183.2 °F expand Show data source
84 °C expand Show data source
Density
1.037 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.419(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38-41 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 131.13 by atom % calculation expand Show data source
Linear Formula
13CH3COCH2CO2CH2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 489298 external link
Packaging
Packaged in ampules
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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