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

• ChemBase ID: 147774
• Molecular Formular: C28H52O6Zr
• Molecular Mass: 575.93288
• Monoisotopic Mass: 574.28109338
• SMILES: CC(O[Zr](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)OC(C)C)C
• Canonical SMILES: CC(O[Zr](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)OC(C)C)C
• InChI: InChI=1S/2C11H20O2.2C3H7O.Zr/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-3(2)4;/h2*7,12H,1-6H3;2*3H,1-2H3;/q;;2*-1;+4/p-2
• InChIKey: KRVCDPIRAUSAMU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[bis(propan-2-yloxy)[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]zirconio]oxy}-2,2,6,6-tetramethylhept-4-en-3-one
• IUPAC Traditional name: 5-({diisopropoxy[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]zirconio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• Synonyms: Zirconium(IV) diisopropoxidebis(2,2,6,6-tetramethyl-3,5-heptanedionate); 二异丙氧基双(2,2,6,6-四甲基-3,5-庚二酮酸)锆(IV)

Database IDs

• CAS Number: 204522-78-1
• MDL Number: MFCD01863560
• PubChem SID: 24872881; 162241957
• PubChem CID: 71311303

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 9.0644
• LogD (pH = 7.4): 9.0644
• Log P: 9.0644
• Molar Refractivity: 141.4706 cm^3
• Polarizability: 59.419544 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 98-107 °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: ≥99.99%
• Linear Formula: Zr(OCC(CH3)3CHCOC(CH3)3)2(OC3H7)2

DETAILS

Sigma Aldrich - 494151

General description
Atomic number of base material: 40 Zirconium
Packaging
25 g in glass bottle