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

• ChemBase ID: 301943
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: CCOC(=O)/C=C\C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C\C(=O)OCC
• InChI: InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-
• InChIKey: IEPRKVQEAMIZSS-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl (2Z)-but-2-enedioate
• IUPAC Traditional name: diethyl maleate
• Synonyms: Maleic acid diethyl ester; cis-Propenoic acid diethyl ester; Diethyl maleate; 马来酸二乙酯

Database IDs

• CAS Number: 141-05-9
• EC Number: 205-451-9
• MDL Number: MFCD00009191
• Beilstein Number: 1100825
• Merck Index: 143123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4311564
• LogD (pH = 7.4): 1.4311564
• Log P: 1.4311564
• Molar Refractivity: 43.6424 cm^3
• Polarizability: 16.818705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -11°C
• Boiling Point: 221-224°C
• Flash Point: 93°C(199°F)
• Density: 1.064
• Refractive Index: 1.4400

Safety Information

• RTECS: ON1225000
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H317-H227-H303-H313
• GHS Precautionary statements: P210-P261-P302+P352-P321-P403+P235-P501A

Product Information

• Purity: 97%