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108-56-5 molecular structure
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1,4-diethyl 2-oxobutanedioate

ChemBase ID: 69773
Molecular Formular: C8H12O5
Molecular Mass: 188.17788
Monoisotopic Mass: 188.06847348
SMILES and InChIs

SMILES:
C(=O)(C(=O)CC(=O)OCC)OCC
Canonical SMILES:
CCOC(=O)CC(=O)C(=O)OCC
InChI:
InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3
InChIKey:
JDXYSCUOABNLIR-UHFFFAOYSA-N

Cite this record

CBID:69773 http://www.chembase.cn/molecule-69773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diethyl 2-oxobutanedioate
IUPAC Traditional name
ethyl oxalacetate
Synonyms
Diethyl 2-oxobutanedioate
Diethyl 2-oxosuccinate
CAS Number
108-56-5
MDL Number
MFCD00059229
PubChem SID
162035498
PubChem CID
66951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.058822  H Acceptors
H Donor LogD (pH = 5.5) 1.1956433 
LogD (pH = 7.4) 1.1108108  Log P 1.1968398 
Molar Refractivity 43.3692 cm3 Polarizability 17.2225 Å3
Polar Surface Area 69.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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