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

• ChemBase ID: 144786
• Molecular Formular: C15H23O7Sc
• Molecular Mass: 360.29483
• Monoisotopic Mass: 360.10028998
• SMILES: C/C(=C/C(=O)C)/O[Sc](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C.O
• Canonical SMILES: C/C(=C/C(=O)C)/O[Sc](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C.O
• InChI: InChI=1S/3C5H8O2.H2O.Sc/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;1H2;/q;;;;+3/p-3
• InChIKey: LDRQBGBMJVMLGE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 699012-88-9
• EC Number: 238-194-6
• MDL Number: MFCD03427178
• PubChem SID: 24879592; 162238998
• PubChem CID: 71311124

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: 33.069576 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-186 °C(lit.)

Safety Information

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

Product Information

• Linear Formula: [CH3COCH=C(O-)CH3]3Sc · xH2O

DETAILS

Sigma Aldrich - 556904

Packaging
100 mg in glass bottle