5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]scandio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one

• ChemBase ID: 148806
• Molecular Formular: C33H57O6Sc
• Molecular Mass: 594.75799
• Monoisotopic Mass: 594.37142644
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Sc](O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Sc](O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C
• InChI: InChI=1S/3C11H20O2.Sc/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3
• InChIKey: SIPNKDOCYGGAQY-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]scandio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• IUPAC Traditional name: 5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]scandio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• Synonyms: Sc(TMHD)3; Scandium(III) tris(2,2,6,6-tetramethyl-3,5-heptanedionate) hydrate; 三(2,2,6,6-四甲基-3,5-庚二酮酸)钪(III) 水合物

Database IDs

• CAS Number: 307532-33-8
• MDL Number: MFCD00169875
• PubChem SID: 162242980; 24873961
• PubChem CID: 71311364

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 10.7547
• LogD (pH = 7.4): 10.7547
• Log P: 10.7547
• Molar Refractivity: 163.563 cm^3
• Polarizability: 66.10106 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 152-154 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.9% trace metals basis
• Linear Formula: Sc(OCC(CH3)3CHCOC(CH3)3)3 · xH2O

DETAILS

Sigma Aldrich - 517607

Packaging
1 g in glass bottle