2-({[(oxolan-2-ylmethoxy)bario]oxy}methyl)oxolane; tetrakis(oxolan-2-ylmethoxy)titanium

• ChemBase ID: 150484
• Molecular Formular: C30H54BaO12Ti
• Molecular Mass: 791.93656
• Monoisotopic Mass: 792.21472047
• SMILES: C1CC(OC1)CO[Ti](OCC1CCCO1)(OCC1CCCO1)OCC1CCCO1.C1CC(OC1)CO[Ba]OCC1CCCO1
• Canonical SMILES: [Ba](OCC1CCCO1)OCC1CCCO1.C1COC(C1)CO[Ti](OCC1CCCO1)(OCC1CCCO1)OCC1CCCO1
• InChI: InChI=1S/6C5H9O2.Ba.Ti/c6*6-4-5-2-1-3-7-5;;/h6*5H,1-4H2;;/q6*-1;+2;+4
• InChIKey: CQXMMTRBIPRLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(oxolan-2-ylmethoxy)bario]oxy}methyl)oxolane; tetrakis(oxolan-2-ylmethoxy)titanium
• IUPAC Traditional name: 2-({[(oxolan-2-ylmethoxy)bario]oxy}methyl)oxolane; tetrakis(oxolan-2-ylmethoxy)titanium
• Synonyms: Barium titanium(IV) tetrahydrofurfuryl oxide solution; 四氢呋喃钛酸钡(IV) 溶液

Database IDs

• CAS Number: 308796-51-2
• MDL Number: MFCD02097700
• PubChem SID: 24873939; 162244645
• PubChem CID: 16213759

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.6924
• LogD (pH = 7.4): 1.6924
• Log P: 1.6924
• Molar Refractivity: 101.2064 cm^3
• Polarizability: 43.841568 Å^3
• Polar Surface Area: 73.84 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 176-183 °C
• Flash Point: 23 °C; 73 °F
• Density: 1.16 g/mL at 25 °C
• Refractive Index: n20/D 1.47

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 20/22
• Safety Statements: 28.1
• RID/ADR: UN 1993 3/PG 2

Product Information

• Concentration: in tetrahydrofurfuryl alcohol and ethyl alcohol
• Empirical Formula (Hill Notation): C30H54BaO12Ti

DETAILS

Sigma Aldrich - 517054

Packaging
100 mL in glass bottle