hydrate methyl (2E)-5-oxopenta-2,4-dienoate

• ChemBase ID: 295160
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: COC(=O)/C=C/C=C=O.O
• Canonical SMILES: O=C=C/C=C/C(=O)OC.O
• InChI: InChI=1S/C6H6O3.H2O/c1-9-6(8)4-2-3-5-7;/h2-4H,1H3;1H2/b4-2+
• InChIKey: WEBIGFWVVJVCDM-VEELZWTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate methyl (2E)-5-oxopenta-2,4-dienoate
• IUPAC Traditional name: hydrate methyl (2E)-5-oxopenta-2,4-dienoate
• Synonyms: Fumaric acid dimethyl ester; Dimethyl fumarate; 富马酸二甲酯

Database IDs

• CAS Number: 624-49-7
• EC Number: 210-849-0
• MDL Number: MFCD00064438
• Beilstein Number: 774590
• Merck Index: 144287
• PubChem SID: 180680691
• PubChem CID: 73995010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.98429203
• LogD (pH = 7.4): 0.98429203
• Log P: 0.98429203
• Molar Refractivity: 31.5341 cm^3
• Polarizability: 11.887274 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105°C
• Boiling Point: 192-193°C
• Density: 1.37

Safety Information

• RTECS: EM6125000
• European Hazard Symbols: X
• Risk Statements: 21-36/37/38-43
• Safety Statements: 26-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H312-H315-H319-H317-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%