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411220-47-8 molecular structure
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(2,3,4,5-13C4)oxolane-2,5-dione

ChemBase ID: 134562
Molecular Formular: C4H4O3
Molecular Mass: 104.04337935
Monoisotopic Mass: 104.02946334
SMILES and InChIs

SMILES:
[13CH2]1[13CH2][13C](=O)O[13C]1=O
Canonical SMILES:
O=[13C]1[13CH2][13CH2][13C](=O)O1
InChI:
InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2/i1+1,2+1,3+1,4+1
InChIKey:
RINCXYDBBGOEEQ-JCDJMFQYSA-N

Cite this record

CBID:134562 http://www.chembase.cn/molecule-134562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3,4,5-13C4)oxolane-2,5-dione
IUPAC Traditional name
(2,3,4,5-13C4)oxolane-2,5-dione
Synonyms
Succinic anhydride-13C4
Dihydro-2,5-furandione-13C4
2,5-Diketotetrahydrofuran-13C4
Butanedioic Anhydride-13C4
NSC 8518-13C4
Rikacid SA-13C4
Succinic Acid Anhydride-13C4
Succinyl Anhydride-13C4
Succinyl Oxide-13C4
Tetrahydro-2,5-dioxofuran-13C4
Tetrahydro-2,5-furandione-13C4
Succinic Anhydride-13C4
琥珀酸酐-13C4
CAS Number
411220-47-8
EC Number
203-570-0
MDL Number
MFCD04118133
PubChem SID
162228838
PubChem CID
71308817

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71308817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.26431096  LogD (pH = 7.4) -0.26431096 
Log P -0.26431096  Molar Refractivity 20.3316 cm3
Polarizability 8.355237 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
118-120 °C(lit.) expand Show data source
Boiling Point
261 °C expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22-36/37 expand Show data source
Safety Statements
25-46 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-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
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 104.01 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C4H4O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 578517 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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