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

• ChemBase ID: 150955
• Molecular Formular: C15H21O6Ru
• Molecular Mass: 398.39364
• Monoisotopic Mass: 399.03816239
• SMILES: C/C(=C/C(=O)C)/O[Ru](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C/C(=O)C)/O[Ru](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C
• InChI: InChI=1S/3C5H8O2.Ru/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
• InChIKey: RTZYCRSRNSTRGC-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]ruthenio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]ruthenio}oxy)pent-3-en-2-one
• Synonyms: Ru(acac)3; 2,4-Pentanedione ruthenium(III) derivative; Ruthenium(III) acetylacetonate; 2,4-戊二酮 钌(III) 衍生物; 乙酰丙酮钌(III)

Database IDs

• CAS Number: 14284-93-6
• EC Number: 238-193-0
• MDL Number: MFCD00000030
• PubChem SID: 162245114; 24857067
• PubChem CID: 71311493

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: 34.775505 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 260 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥97.0% (CH); 97%
• Grade: purum
• Linear Formula: Ru(C5H7O2)3

DETAILS

Sigma Aldrich - 282766

Application
Catalyzes the hydrogenation of dimethyl oxalate to ethylene glycol under mild conditions.1
Packaging
1, 5 g in glass bottle