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83918-60-9 molecular structure
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1-[(4-ethoxy-4-oxobut-2-enoyl)oxy]magnesio 4-ethyl but-2-enedioate

ChemBase ID: 150196
Molecular Formular: C12H14MgO8
Molecular Mass: 310.53976
Monoisotopic Mass: 310.05390911
SMILES and InChIs

SMILES:
CCOC(=O)/C=C/C(=O)O[Mg]OC(=O)/C=C/C(=O)OCC
Canonical SMILES:
CCOC(=O)/C=C/C(=O)O[Mg]OC(=O)/C=C/C(=O)OCC
InChI:
InChI=1S/2C6H8O4.Mg/c2*1-2-10-6(9)4-3-5(7)8;/h2*3-4H,2H2,1H3,(H,7,8);/q;;+2/p-2
InChIKey:
ZHLRSUSHKGQBNV-UHFFFAOYSA-L

Cite this record

CBID:150196 http://www.chembase.cn/molecule-150196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-ethoxy-4-oxobut-2-enoyl)oxy]magnesio 4-ethyl but-2-enedioate
IUPAC Traditional name
1-[(4-ethoxy-4-oxobut-2-enoyl)oxy]magnesio 4-ethyl but-2-enedioate
Synonyms
Fumaric acid monoethyl ester magnesium salt
富马酸单乙酯 镁盐
CAS Number
83918-60-9
EC Number
281-295-5
MDL Number
MFCD00040433
PubChem SID
24868837
162244357
PubChem CID
71311453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
453668 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.056  LogD (pH = 7.4) 3.056 
Log P 3.056  Molar Refractivity 66.3942 cm3
Polarizability 27.750587 Å3 Polar Surface Area 105.2 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
169 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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
Linear Formula
(C2H5O2CCH=CHCO2)2Mg expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 453668 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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