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| CAS No.: | 83877-91-2 |
|---|---|
| Name: | Diisobutoxy-bisethylacetoacetatotitanate |
| Molecular Structure: | |
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| Formula: | C20H36O8Ti |
| Molecular Weight: | 452.36 |
| Synonyms: | 1-Propanol,2-methyl-, titanium complex;Bis(ethyl acetoacetato)diisobutoxytitanium;Diisobutoxy-bisethylacetoacetatotitanate; |
| EINECS: | 281-161-6 |
| Density: | 1.08[at 20℃] |
| Boiling Point: | 225.4 °C at 760 mmHg |
| Flash Point: | 91.7 °C |
| Solubility: | 85g/L at 20℃ |
| Risk Codes: | 10 |
| Safety: | 43 |
| PSA: | 89.52000 |
| LogP: | 4.11500 |
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Specification
The IUPAC name of Diisobutoxy-bisethylacetoacetatotitanate is (E)-1-ethoxy-3-oxobut-1-en-1-olate; 2-methylpropan-1-olate; titanium(4+). With the CAS registry number 83877-91-2, it is also named as Bis(ethyl acetoacetato-O1',O3)bis(2-methylpropan-1-olato)titanium. The product's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. It is flammable. When you are using this chemical, please keep away from sources of ignition. In addition, its molecular formula is C20H36O8Ti and molecular weight is 452.36.
The other characteristics of Diisobutoxy-bisethylacetoacetatotitanate can be summarized as: (1)EINECS: 281-161-6; (2)ACD/LogP: 0.24; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.24; (5)ACD/LogD (pH 7.4): 0.22; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 32.13; (9)ACD/KOC (pH 7.4): 31.01; (10)#H bond acceptors: 3; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 4; (13)Polar Surface Area: 46.53 Å2; (14)Flash Point: 91.7 °C; (15)Enthalpy of Vaporization: 53.71 kJ/mol; (16)Boiling Point: 225.4 °C at 760 mmHg; (17)Vapour Pressure: 0.0173 mmHg at 25 °C.
People can use the following data to convert to the molecule 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