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632-56-4 molecular structure
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1,1,2,2-tetraethyl ethane-1,1,2,2-tetracarboxylate

ChemBase ID: 150720
Molecular Formular: C14H22O8
Molecular Mass: 318.31968
Monoisotopic Mass: 318.13146766
SMILES and InChIs

SMILES:
CCOC(=O)C(C(C(=O)OCC)C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(C(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C14H22O8/c1-5-19-11(15)9(12(16)20-6-2)10(13(17)21-7-3)14(18)22-8-4/h9-10H,5-8H2,1-4H3
InChIKey:
UQSBVZIXVVORQC-UHFFFAOYSA-N

Cite this record

CBID:150720 http://www.chembase.cn/molecule-150720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,2,2-tetraethyl ethane-1,1,2,2-tetracarboxylate
IUPAC Traditional name
1,1,2,2-tetraethyl ethane-1,1,2,2-tetracarboxylate
Synonyms
Tetraethyl 1,1,2,2-ethanetetracarboxylate
1,1,2,2-乙烷四甲酸四乙酯
CAS Number
632-56-4
EC Number
211-180-7
MDL Number
MFCD00009153
Beilstein Number
1805842
PubChem SID
24848041
162244881
PubChem CID
79090

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.091966  H Acceptors
H Donor LogD (pH = 5.5) 1.5483495 
LogD (pH = 7.4) 1.5483487  Log P 1.0816828 
Molar Refractivity 74.1912 cm3 Polarizability 29.793436 Å3
Polar Surface Area 105.2 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
73-75 °C expand Show data source
73-75 °C(lit.) 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3CH2OOC)2CHCH(COOCH2CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 131881 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 02440 external link
Other Notes
α,α′-Bis-malonate used for dialkylation and for other reactions1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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