1,4-dimethyl (2Z)-but-2-enedioate

• ChemBase ID: 295524
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: COC(=O)/C=C\C(=O)OC
• Canonical SMILES: COC(=O)/C=C\C(=O)OC
• InChI: InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-
• InChIKey: LDCRTTXIJACKKU-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (2Z)-but-2-enedioate
• IUPAC Traditional name: dimethyl maleate
• Synonyms: Maleic acid dimethyl ester; cis-Propenoic acid dimethyl ester; Dimethyl maleate; 马来酸二甲酯

Database IDs

• CAS Number: 624-48-6
• EC Number: 210-848-5
• MDL Number: MFCD00008459
• Beilstein Number: 471705
• PubChem SID: 180681055
• PubChem CID: 5271565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.71754044
• LogD (pH = 7.4): 0.71754044
• Log P: 0.71754044
• Molar Refractivity: 34.1452 cm^3
• Polarizability: 13.178893 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -19°C
• Boiling Point: 204-205°C
• Flash Point: 91°C(195°F)
• Density: 1.151
• Refractive Index: 1.4420

Safety Information

• RTECS: EM6300000
• European Hazard Symbols: X
• Risk Statements: 21/22-37/38-41
• Safety Statements: 9-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H311-H315-H335-H318-H227
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 96%

REFERENCES

• Reactive dienophile. For a study of thermal cycloadditions with alkenes, see: J. Org. Chem., 57, 594 (1992).