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

• ChemBase ID: 148952
• Molecular Formular: C15H25GdO8
• Molecular Mass: 490.6042
• Monoisotopic Mass: 491.07904576
• SMILES: C/C(=C/C(=O)C)/O[Gd](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C.O.O
• Canonical SMILES: C/C(=C/C(=O)C)/O[Gd](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C.O.O
• InChI: InChI=1S/3C5H8O2.Gd.2H2O/c3*1-4(6)3-5(2)7;;;/h3*3,6H,1-2H3;;2*1H2/q;;;+3;;/p-3
• InChIKey: VDRNKMRBGOSTIC-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]gadolinio}oxy)pent-3-en-2-one dihydrate
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]gadolinio}oxy)pent-3-en-2-one dihydrate
• Synonyms: Gadolinium(III) acetylacetonate hydrate; Gd(acac)3; 2,4-Pentanedione gadolinium(III) derivative; 乙酰丙酮合钆(III) 水合物; 2,4-戊二酮 钆(III) 衍生物

Database IDs

• CAS Number: 64438-54-6
• EC Number: 238-186-2
• MDL Number: MFCD00192188
• PubChem SID: 162243122; 24859996
• PubChem CID: 71311376

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: 36.316734 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder; solid
• Melting Point: 143 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 99.9% trace metals basis
• Linear Formula: Gd(C5H7O2)3 · xH2O

DETAILS

Sigma Aldrich - 331716

Packaging
5, 25 g in glass bottle