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1070-34-4 molecular structure
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4-ethoxy-4-oxobutanoic acid

ChemBase ID: 21698
Molecular Formular: C6H10O4
Molecular Mass: 146.1412
Monoisotopic Mass: 146.0579088
SMILES and InChIs

SMILES:
C(=O)(CCC(=O)OCC)O
Canonical SMILES:
CCOC(=O)CCC(=O)O
InChI:
InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)
InChIKey:
LOLKAJARZKDJTD-UHFFFAOYSA-N

Cite this record

CBID:21698 http://www.chembase.cn/molecule-21698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethoxy-4-oxobutanoic acid
IUPAC Traditional name
4-ethoxy-4-oxobutanoic acid
Synonyms
mono-Ethyl succinate
4-Ethoxy-4-oxobutanoic acid
琥珀酸单乙酯
CAS Number
1070-34-4
MDL Number
MFCD00053346
PubChem SID
160985005
24871137
PubChem CID
70610

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2112637  H Acceptors
H Donor LogD (pH = 5.5) -1.2038121 
LogD (pH = 7.4) -2.9215417  Log P 0.10421904 
Molar Refractivity 33.0547 cm3 Polarizability 13.200509 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
248 °C(lit.) expand Show data source
Density
1.141 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.432(lit.) expand Show data source
Storage Warning
IRRITANT 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
22-36/37 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false 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
H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Purity
90% expand Show data source
95+% expand Show data source
97% expand Show data source
Linear Formula
HO2CCH2CH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 475505 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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