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4462-96-8 molecular structure
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3-oxabicyclo[3.2.0]heptane-2,4-dione

ChemBase ID: 73952
Molecular Formular: C6H6O3
Molecular Mass: 126.11004
Monoisotopic Mass: 126.03169405
SMILES and InChIs

SMILES:
O1C(=O)C2CCC2C1=O
Canonical SMILES:
O=C1OC(=O)C2C1CC2
InChI:
InChI=1S/C6H6O3/c7-5-3-1-2-4(3)6(8)9-5/h3-4H,1-2H2
InChIKey:
NMNZZIMBGSGRPN-UHFFFAOYSA-N

Cite this record

CBID:73952 http://www.chembase.cn/molecule-73952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxabicyclo[3.2.0]heptane-2,4-dione
IUPAC Traditional name
3-oxabicyclo[3.2.0]heptane-2,4-dione
Synonyms
perhydrocyclobuta[c]furan-1,3-dione
3-Oxabicyclo[3.2.0]heptane-2,4-dione
Cyclobutane-1,2-dicarboxylic acid anhydride 95+%
3-Oxabicyclo[3.2.0]heptane-2,4-dione
CAS Number
4462-96-8
MDL Number
MFCD00799396
PubChem SID
162038871
PubChem CID
138261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 138261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3579357  LogD (pH = 7.4) 0.3579357 
Log P 0.3579357  Molar Refractivity 27.6784 cm3
Polarizability 11.272427 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
71-78°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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