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

• ChemBase ID: 146933
• Molecular Formular: C15H23ErO7
• Molecular Mass: 482.59792
• Monoisotopic Mass: 481.07467108
• SMILES: C/C(=C/C(=O)C)/O[Er](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C.O
• Canonical SMILES: C/C(=C/C(=O)C)/O[Er](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C.O
• InChI: InChI=1S/3C5H8O2.Er.H2O/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;;1H2/q;;;+3;/p-3
• InChIKey: FDDVCZNWLBKVFL-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]erbio}oxy)pent-3-en-2-one hydrate
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]erbio}oxy)pent-3-en-2-one hydrate
• Synonyms: Er(acac)3; 2,4-Pentanedione erbium(III) derivative; Erbium(III) acetylacetonate hydrate; 2,4-戊二酮 铒(III) 衍生物; 乙酰丙酮铒(III) 水合物

Database IDs

• CAS Number: 70949-24-5
• MDL Number: MFCD00150165
• PubChem SID: 162241125; 24871928
• PubChem CID: 71311246

CALCULATED PROPERTIES

• Acid pKa: 18.943684
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0569
• LogD (pH = 7.4): 1.0569
• Log P: 1.0569
• Molar Refractivity: 82.2747 cm^3
• Polarizability: 36.6301 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335-H361
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 97%
• Linear Formula: Er(C5H7O2)3 · xH2O

DETAILS

Sigma Aldrich - 483990

Packaging
5 g in glass bottle