DIBUTYL ITACONATE

The Butanedioic acid,2-methylene-, 1,4-dibutyl ester, with the CAS registry number of 2155-60-4, is also known as Succinic acid, methylene-, dibutyl ester (8CI). It belongs to the product categories of Polymer Additives; Plasticizers; Polymer Science. Its EINECS registry number is 218-451-9. This chemical's molecular formula is C₁₃H₂₂O₄ and molecular weight is 242.31. What's more, its IUPAC name is Dibutyl 2-methylidenebutanedioate.

Physical properties about the Butanedioic acid,2-methylene-, 1,4-dibutyl ester are: (1)ACD/LogP: 4.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.55; (4)ACD/LogD (pH 7.4): 4.55; (5)ACD/BCF (pH 5.5): 1678.17 ; (6)ACD/BCF (pH 7.4): 1678.17; (7)ACD/KOC (pH 5.5): 7078.4; (8)ACD/KOC (pH 7.4): 7078.4; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 65.39 cm³; (15)Molar Volume: 244.9 cm³; (16)Polarizability: 25.92 10×24cm³; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 0.989 g/cm³; (19)Flash Point: 142.2 °C; (20)Enthalpy of Vaporization: 54.8 kJ/mol; (21)Boiling Point: 307.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000728 mmHg at 25 °C.

Preparation: this chemical is prepared by 2-ethylsulfanylmethyl-succinic acid dibutyl ester. The reaction needs reagent tetrabutylammonium bromide and solvent ethanol. The yield is about 58 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCC)/C(=C)CC(=O)OCCCC
(2) InChI: InChI=1/C13H22O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h3-10H2,1-2H3
(3) InChIKey: OGVXYCDTRMDYOG-UHFFFAOYAL