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

• ChemBase ID: 137732
• Molecular Formular: C20H28O8Zr
• Molecular Mass: 487.65552
• Monoisotopic Mass: 486.08312186
• SMILES: C/C(=C\C(=O)C)/O[Zr](O/C(=C/C(=O)C)/C)(O/C(=C/C(=O)C)/C)O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C\C(=O)C)/O[Zr](O/C(=C/C(=O)C)/C)(O/C(=C/C(=O)C)/C)O/C(=C/C(=O)C)/C
• InChI: InChI=1S/4C5H8O2.Zr/c4*1-4(6)3-5(2)7;/h4*3,6H,1-2H3;/q;;;;+4/p-4
• InChIKey: FPFOSIXCIBGKOH-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({tris[(4-oxopent-2-en-2-yl)oxy]zirconio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({tris[(4-oxopent-2-en-2-yl)oxy]zirconio}oxy)pent-3-en-2-one
• Synonyms: 2,4-Pentanedione zirconium(IV) derivative; Tetrakis(2,4-pentanedionato)zirconium(IV); Zirconium(IV) 2,4-pentanedionate; Zirconium(IV) acetylacetonate; 2,4-戊二酮 锆(IV) 衍生物; 2,4-戊烷二酮锆(IV); 四(2,4-戊二酮)锆; 乙酰丙酮锆

Database IDs

• CAS Number: 17501-44-9
• EC Number: 241-510-5
• MDL Number: MFCD00000036
• Beilstein Number: 4160373
• PubChem SID: 24860510; 24890323; 162231993
• PubChem CID: 44630532

CALCULATED PROPERTIES

• Acid pKa: 18.800127
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.4092
• LogD (pH = 7.4): 1.4092
• Log P: 1.4092
• Molar Refractivity: 109.6996 cm^3
• Polarizability: 44.568794 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 191-195 °C

Safety Information

• RTECS: ZH9280000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22
• Safety Statements: 22-24/25; 7-26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302 + H312 + H332-H315-H319-H335-H361fd
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (UV); 98%
• Grade: purum
• Linear Formula: Zr(C5H7O2)4

DETAILS

Sigma Aldrich - 338001

Packaging
100 g in poly bottle
25 g in glass bottle
Application
Starting material for zirconium metallomesogens: zirconium tetrakis-β-diketonate liquid crystals.1