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150992-84-0 molecular structure
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diethyl (13C2)oxalate

ChemBase ID: 139598
Molecular Formular: C6H10O4
Molecular Mass: 148.12650968
Monoisotopic Mass: 148.06461848
SMILES and InChIs

SMILES:
CCO[13C](=O)[13C](=O)OCC
Canonical SMILES:
CCO[13C](=O)[13C](=O)OCC
InChI:
InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3/i5+1,6+1
InChIKey:
WYACBZDAHNBPPB-MPOCSFTDSA-N

Cite this record

CBID:139598 http://www.chembase.cn/molecule-139598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl (13C2)oxalate
IUPAC Traditional name
diethyl (13C2)oxalate
Synonyms
Diethyl oxalate-13C2
草酸二乙酯-13C2
CAS Number
150992-84-0
MDL Number
MFCD04118134
PubChem SID
24881608
162233846
PubChem CID
16217489

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
595977 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217489 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2083191  LogD (pH = 7.4) 1.2083191 
Log P 1.2083191  Molar Refractivity 33.474 cm3
Polarizability 13.4318905 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
185 °C(lit.) expand Show data source
Flash Point
167 °F expand Show data source
75 °C expand Show data source
Density
1.091 g/mL at 25 °C expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2525 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
23 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
RID/ADR
UN 2525 6.1/PG 3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 148.11 by atom % calculation expand Show data source
Linear Formula
(CH3CH213CO2)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 595977 external link
Packaging
500 mg 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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