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89898-51-1 molecular structure
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ethyl 4-oxooxolane-3-carboxylate

ChemBase ID: 180373
Molecular Formular: C7H10O4
Molecular Mass: 158.1519
Monoisotopic Mass: 158.0579088
SMILES and InChIs

SMILES:
O1CC(C(=O)C1)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1COCC1=O
InChI:
InChI=1S/C7H10O4/c1-2-11-7(9)5-3-10-4-6(5)8/h5H,2-4H2,1H3
InChIKey:
BNXOKRMYIMMSKY-UHFFFAOYSA-N

Cite this record

CBID:180373 http://www.chembase.cn/molecule-180373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-oxooxolane-3-carboxylate
IUPAC Traditional name
ethyl 4-oxooxolane-3-carboxylate
Synonyms
Ethyl 4-oxo-tetrahydrofuran-3-carboxylate
3-Furancarboxylic acid, tetrahydro-4-oxo-, ethyl ester
CAS Number
89898-51-1
PubChem SID
164236283
PubChem CID
21836437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21836437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 36.5979 cm3 Polarizability 14.54669 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 8.865844 
H Acceptors H Donor
LogD (pH = 5.5) 0.10769646  LogD (pH = 7.4) 0.093474366 
Log P 0.10788091 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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