1,4-bis(prop-2-en-1-yl) (2Z)-but-2-enedioate

• ChemBase ID: 301942
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C=CCOC(=O)/C=C\C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)/C=C\C(=O)OCC=C
• InChI: InChI=1S/C10H12O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-6H,1-2,7-8H2/b6-5-
• InChIKey: ZPOLOEWJWXZUSP-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(prop-2-en-1-yl) (2Z)-but-2-enedioate
• IUPAC Traditional name: diallyl maleate
• Synonyms: Maleic acid diallyl ester; Diallyl maleate; 马来酸二烯丙酯

Database IDs

• CAS Number: 999-21-3
• EC Number: 213-658-0
• MDL Number: MFCD00010763
• Beilstein Number: 1725954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1800401
• LogD (pH = 7.4): 2.1800401
• Log P: 2.1800401
• Molar Refractivity: 52.4706 cm^3
• Polarizability: 19.979818 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -47°C
• Boiling Point: 109-110°C/3mm
• Flash Point: 130°C(266°F)
• Density: 1.072
• Refractive Index: 1.4670

Safety Information

• RTECS: ON0700000
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21/22-36/38
• Safety Statements: 23-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P322-P501A

Product Information

• Purity: 95%