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76478-53-0 molecular structure
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(1R,4R)-bicyclo[2.2.2]octane-2,5-dione

ChemBase ID: 140943
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
C1C[C@@H]2CC(=O)[C@H]1CC2=O
Canonical SMILES:
O=C1C[C@H]2CC[C@@H]1CC2=O
InChI:
InChI=1S/C8H10O2/c9-7-4-6-2-1-5(7)3-8(6)10/h5-6H,1-4H2/t5-,6-/m1/s1
InChIKey:
WMJKUNDVKHUCMV-PHDIDXHHSA-N

Cite this record

CBID:140943 http://www.chembase.cn/molecule-140943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4R)-bicyclo[2.2.2]octane-2,5-dione
IUPAC Traditional name
(1R,4R)-bicyclo[2.2.2]octane-2,5-dione
Synonyms
(1R,4R)-Bicyclo[2.2.2]octane-2,5-dione
Bicyclo[2.2.2]octane-2,5-dione
(1R,4R)-双环[2.2.2]辛烷-2,5-二酮
双环[2.2.2]辛烷-2,5-二酮
CAS Number
76478-53-0
57346-05-1
MDL Number
MFCD11044857
PubChem SID
162235180
PubChem CID
13570061

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13570061 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.502707  H Acceptors
H Donor LogD (pH = 5.5) 0.9312232 
LogD (pH = 7.4) 0.9312232  Log P 0.9312232 
Molar Refractivity 36.2356 cm3 Polarizability 14.171939 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
202-206 °C expand Show data source
Optical Rotation
[α]22/D -53.0°, c = 0.5 in chloroform 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
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
22-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H302-H318 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H10O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 679941 external link
Packaging
100, 500 mg in glass bottle
Sigma Aldrich - 707392 external link
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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