Diethyl 2,2-bis(2-methylprop-2-enyl)propanedioate specification

xiaohua Thu Jun 23, 2011 12:28 am

The CAS registry number of Diethyl 2,2-bis(2-methylprop-2-enyl)propanedioate is 4162-61-2. This chemical is also named as NSC46822. In addition, its molecular formula is C15H24O4 and molecular weight is 268.3487. Its systematic name and IUPAC name are the same which is called diethyl bis(2-methylprop-2-en-1-yl)propanedioate.

Physical properties about diethyl 2,2-bis(2-methylprop-2-enyl)propanedioate are: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.636; (4)ACD/LogD (pH 7.4): 3.636; (5)ACD/BCF (pH 5.5): 341.357; (6)ACD/BCF (pH 7.4): 341.357; (7)ACD/KOC (pH 5.5): 2263.997; (8)ACD/KOC (pH 7.4): 2263.997; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.456; (13)Molar Refractivity: 74.193 cm3; (14)Molar Volume: 272.939 cm3; (15)Surface Tension: 30.966 dyne/cm; (16)Density: 0.983 g/cm3; (17)Flash Point: 124.434 °C; (18)Enthalpy of Vaporization: 52.453 kJ/mol; (19)Boiling Point: 285.483 °C at 760 mmHg; (20)Vapour Pressure: 0.003 mmHg at 25°C.

You can still convert the following datas into molecular structure:(1)SMILES: CCOC(=O)C(CC(=C)C)(CC(=C)C)C(=O)OCC(2)InChI: InChI=1/C15H24O4/c1-7-18-13(16)15(9-11(3)4,10-12(5)6)14(17)19-8-2/h3,5,7-10H2,1-2,4,6H3(3)InChIKey: ZXVVBHVQWWXUJI-UHFFFAOYAM tongue