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

• ChemBase ID: 150799
• Molecular Formular: C15H23O7Y
• Molecular Mass: 404.24477
• Monoisotopic Mass: 404.05022608
• SMILES: C/C(=C/C(=O)C)/O[Y](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C.O
• Canonical SMILES: C/C(=C/C(=O)C)/O[Y](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C.O
• InChI: InChI=1S/3C5H8O2.H2O.Y/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;1H2;/q;;;;+3/p-3
• InChIKey: KGNBFQNJCULYHV-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]yttrio}oxy)pent-3-en-2-one hydrate
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]yttrio}oxy)pent-3-en-2-one hydrate
• Synonyms: Y(acac)3 hydrate; Yttrium(III) acetylacetonate hydrate; Y(acac)3 水合物; 乙酰丙酮钇(III) 水合物

Database IDs

• CAS Number: 207801-29-4
• MDL Number: MFCD00216639
• PubChem SID: 24867469; 162244959
• PubChem CID: 71311488

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: 34.39784 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H361
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99.95% trace metals basis
• Linear Formula: Y(C5H7O2)3 · xH2O

DETAILS

Sigma Aldrich - 438790

General description
Atomic number of base material: 39 Yttrium
Packaging
5 g in glass bottle