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

• ChemBase ID: 149288
• Molecular Formular: C15H23LaO7
• Molecular Mass: 454.24442
• Monoisotopic Mass: 454.05073108
• SMILES: C/C(=C/C(=O)C)/O[La](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C.O
• Canonical SMILES: C/C(=C/C(=O)C)/O[La](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C.O
• InChI: InChI=1S/3C5H8O2.La.H2O/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;;1H2/q;;;+3;/p-3
• InChIKey: ZJYNYHXJOOYUDF-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]lanthanio}oxy)pent-3-en-2-one hydrate
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]lanthanio}oxy)pent-3-en-2-one hydrate
• Synonyms: La(acac)3; 2,4-Pentanedione lanthanum derivative; Lanthanum(III) 2,4-pentanedionate; Lanthanum(III) acetylacetonate hydrate; 2,4-戊二酮 镧衍生物; 2,4-戊二酸镧(III); 乙酰丙酮镧(III) 水合物

Database IDs

• CAS Number: 64424-12-0
• EC Number: 238-187-8
• MDL Number: MFCD00149057
• PubChem SID: 24859531; 162243456
• PubChem CID: 71311404

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: 35.772205 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: La(C5H7O2)3 · xH2O

DETAILS

Sigma Aldrich - 325759

Packaging
10 g in glass bottle
100 g in poly bottle