4-({[(4-oxopent-2-en-2-yl)oxy]bario}oxy)pent-3-en-2-one hydrate

• ChemBase ID: 111655
• Molecular Formular: C10H16BaO5
• Molecular Mass: 353.55804
• Monoisotopic Mass: 354.00502061
• SMILES: O.CC(=O)/C=C(\C)/O[Ba]O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C\C(=O)C)/O[Ba]O/C(=C/C(=O)C)/C.O
• InChI: InChI=1S/2C5H8O2.Ba.H2O/c2*1-4(6)3-5(2)7;;/h2*3,6H,1-2H3;;1H2/q;;+2;/p-2
• InChIKey: HYRVTHFPMWHAEG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-oxopent-2-en-2-yl)oxy]bario}oxy)pent-3-en-2-one hydrate
• IUPAC Traditional name: 4-({[(4-oxopent-2-en-2-yl)oxy]bario}oxy)pent-3-en-2-one hydrate
• Synonyms: BARIUM ACETYL ACETONATE HYDRATE; Ba(acac)2; Barium 2,4-pentanedionate; Barium acetylacetonate hydrate; 钡2,4-戊烷丙酮; 乙酰丙酮钡 水合物

Database IDs

• CAS Number: 304695-31-6
• MDL Number: MFCD00150161
• PubChem SID: 24860607; 162097186
• PubChem CID: 53393579

CALCULATED PROPERTIES

• Acid pKa: 19.13614
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5046
• LogD (pH = 7.4): 0.5046
• Log P: 0.5046
• Molar Refractivity: 54.8498 cm^3
• Polarizability: 25.642029 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22; R:36/37/38
• Safety Statements: 28; S:20-25-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332

Product Information

• Linear Formula: Ba(C5H7O2)2 · xH2O

DETAILS

MP Biomedicals - 05220256

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 339059

Packaging
50 g in glass bottle