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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 83918-60-9
• EC Number: 281-295-5
• MDL Number: MFCD00040433
• PubChem SID: 24868837; 162244357
• PubChem CID: 71311453

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.056
• LogD (pH = 7.4): 3.056
• Log P: 3.056
• Molar Refractivity: 66.3942 cm^3
• Polarizability: 27.750587 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: (C2H5O2CCH=CHCO2)2Mg

DETAILS

Sigma Aldrich - 453668

Packaging
5, 25 g in glass bottle