Titanium, bis(ethyl3-oxobutanoato-kO1',kO3)bis(2-methyl-1-propanolato)- (83877-91-2)

The Diisobutoxy-bisethylacetoacetatotitanate with the CAS number 83877-91-2 is also called Titanium, bis(ethyl3-oxobutanoato-kO1',kO3)bis(2-methyl-1-propanolato)-. The IUPAC name is (E)-1-ethoxy-3-oxobut-1-en-1-olate; 2-methylpropan-1-olate; titanium(4+). Its molecular formula is C₂₀H₃₆O₈Ti. The EINECS registry number is 281-161-6. This chemical is flammable. While using this chemical, you should take the following instruction: In case of fire use ... (there follows the type of fire-fighting equipment to be used).

The properties of the Diisobutoxy-bisethylacetoacetatotitanate are: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (4)ACD/LogD (pH 7.4): 0.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.13; (8)ACD/KOC (pH 7.4): 31.01; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.53Ų; (13)Enthalpy of Vaporization: 53.71 kJ/mol; (14)Vapour Pressure: 0.0173 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ti+4].[O-]/C(OCC)=C\C(=O)C.[O-]CC(C)C.[O-]CC(C)C.[O-]/C(OCC)=C\C(=O)C
(2)InChI: InChI=1/2C6H10O3.2C4H9O.Ti/c2*1-3-9-6(8)4-5(2)7;2*1-4(2)3-5;/h2*4,8H,3H2,1-2H3;2*4H,3H2,1-2H3;/q;;2*-1;+4/p-2/b2*6-4+;;;
(3)InChIKey: VYTIINUEAUPLIY-OVMDUUHZBZ