titanium(3+) ion tris((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

• ChemBase ID: 303543
• Molecular Formular: C33H57O6Ti
• Molecular Mass: 597.66908
• Monoisotopic Mass: 597.36346084
• SMILES: CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.[Ti+3]
• Canonical SMILES: [O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[Ti+3]
• InChI: InChI=1S/3C11H20O2.Ti/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3/b3*8-7-
• InChIKey: VQUPYHXXIXZMGL-LWTKGLMZSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: titanium(3+) ion tris((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
• IUPAC Traditional name: titanium(3+) ion tris((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
• Synonyms: Titatnium(III)-DPM; Ti(TMHD)3; Tris(2,2,6,6-tetramethyl-3,5-heptanedionato)titanium(III); 三(2,2,6,6-四甲基-3,5-庚二酮酸)钛(III)

Database IDs

• CAS Number: 181418-64-4
• MDL Number: MFCD00145466

CALCULATED PROPERTIES

• Acid pKa: 9.938291
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4095163
• LogD (pH = 7.4): 3.408277
• Log P: 3.4095323
• Molar Refractivity: 66.2857 cm^3
• Polarizability: 21.147709 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline
• Boiling Point: 75°C/0.1mm subl.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A