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

• ChemBase ID: 150213
• Molecular Formular: C10H18BaO4
• Molecular Mass: 339.57452
• Monoisotopic Mass: 340.02575606
• SMILES: C1CC(OC1)CO[Ba]OCC1CCCO1
• Canonical SMILES: [Ba](OCC1CCCO1)OCC1CCCO1
• InChI: InChI=1S/2C5H9O2.Ba/c2*6-4-5-2-1-3-7-5;/h2*5H,1-4H2;/q2*-1;+2
• InChIKey: VBEQCQIOINUXIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(oxolan-2-ylmethoxy)bario]oxy}methyl)oxolane
• IUPAC Traditional name: 2-({[(oxolan-2-ylmethoxy)bario]oxy}methyl)oxolane
• Synonyms: Barium tetrahydrofurfuryl oxide solution; 四氢糠醇氧化钡 溶液

Database IDs

• CAS Number: 134358-56-8
• MDL Number: MFCD02093701
• PubChem SID: 24873938; 162244374
• PubChem CID: 16213758

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6462
• LogD (pH = 7.4): 0.6462
• Log P: 0.6462
• Molar Refractivity: 50.6032 cm^3
• Polarizability: 25.964655 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-97 °C
• Flash Point: 18 °C; 65 °F
• Density: 1.14 g/mL at 25 °C
• Refractive Index: n20/D 1.445

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-36/37/38
• Safety Statements: 16-26-36
• RID/ADR: UN 1993 3/PG 2

Product Information

• Concentration: 40 wt. % in tetrahydrofurfuryl alcohol and ethyl alcohol
• Empirical Formula (Hill Notation): C10H18BaO4

DETAILS

Sigma Aldrich - 517046

Packaging
100 mL in glass bottle