1-[(4-ethoxy-4-oxobut-2-enoyl)oxy]calcio 4-ethyl but-2-enedioate

• ChemBase ID: 135443
• Molecular Formular: C12H14CaO8
• Molecular Mass: 326.31276
• Monoisotopic Mass: 326.03145839
• SMILES: CCOC(=O)/C=C/C(=O)O[Ca]OC(=O)/C=C/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/C(=O)O[Ca]OC(=O)/C=C/C(=O)OCC
• InChI: InChI=1S/2C6H8O4.Ca/c2*1-2-10-6(9)4-3-5(7)8;/h2*3-4H,2H2,1H3,(H,7,8);/q;;+2/p-2
• InChIKey: WOONQYHBMBCNDD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethoxy-4-oxobut-2-enoyl)oxy]calcio 4-ethyl but-2-enedioate
• IUPAC Traditional name: 1-[(4-ethoxy-4-oxobut-2-enoyl)oxy]calcio 4-ethyl but-2-enedioate
• Synonyms: Fumaric acid monoethyl ester calcium salt; 富马酸单乙酯 钙盐

Database IDs

• CAS Number: 62008-22-4
• EC Number: 263-369-9
• MDL Number: MFCD00040429
• PubChem SID: 162229717; 24868831
• PubChem CID: 71309275

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.356
• LogD (pH = 7.4): 3.356
• Log P: 3.356
• Molar Refractivity: 66.3942 cm^3
• Polarizability: 28.362564 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 °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: 98%
• Linear Formula: (C2H5O2CCH=CHCO2)2Ca