barium(2+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) hydrate

• ChemBase ID: 303016
• Molecular Formular: C22H40BaO5
• Molecular Mass: 521.877
• Monoisotopic Mass: 522.19282138
• 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.O.[Ba+2]
• 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.[Ba+2]
• InChI: InChI=1S/2C11H20O2.Ba.H2O/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;;/h2*7,12H,1-6H3;;1H2/q;;+2;/p-2/b2*8-7-
• InChIKey: VCALGUJWYYNHDY-ZJCTYWPYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) hydrate
• IUPAC Traditional name: barium(2+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) hydrate
• Synonyms: Barium-DPM hydrate; Ba(TMHD)2; Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)barium(II) hydrate; 双(2,2,6,6,-四甲基-3,5-庚二酮)钡(II)水合物

Database IDs

• CAS Number: 17594-47-7
• MDL Number: MFCD00058709

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: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White powder
• Melting Point: 172°C
• Boiling Point: 225°C/0.3mm

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X
• UN Number: UN1564
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22
• Safety Statements: 28
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H332
• GHS Precautionary statements: P261-P264-P304+P340-P301+P312-P312-P501A

Product Information

• Purity: 98+%