2-{[4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoyl]oxy}dipropoxyzirconio 1,3-diethyl 2-hydroxypropane-1,2,3-tricarboxylate

• ChemBase ID: 150212
• Molecular Formular: C26H44O16Zr
• Molecular Mass: 703.84196
• Monoisotopic Mass: 702.16763933
• SMILES: CCCO[Zr](OCCC)(OC(=O)C(CC(=O)OCC)(CC(=O)OCC)O)OC(=O)C(CC(=O)OCC)(CC(=O)OCC)O
• Canonical SMILES: CCCO[Zr](OC(=O)C(CC(=O)OCC)(CC(=O)OCC)O)(OC(=O)C(CC(=O)OCC)(CC(=O)OCC)O)OCCC
• InChI: InChI=1S/2C10H16O7.2C3H7O.Zr/c2*1-3-16-7(11)5-10(15,9(13)14)6-8(12)17-4-2;2*1-2-3-4;/h2*15H,3-6H2,1-2H3,(H,13,14);2*2-3H2,1H3;/q;;2*-1;+4/p-2
• InChIKey: JNNLYJHFWHGPFC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoyl]oxy}dipropoxyzirconio 1,3-diethyl 2-hydroxypropane-1,2,3-tricarboxylate
• IUPAC Traditional name: 2-{[4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoyl]oxy}dipropoxyzirconio 1,3-diethyl 2-hydroxypropane-1,2,3-tricarboxylate
• Synonyms: TYZOR® ZEC organic zirconate; Zirconium(IV) bis(diethyl citrato)dipropoxide; TYZOR® ZEC 有机锆酸盐; 双(二乙基柠檬酸)二丙醇锆(IV)

Database IDs

• CAS Number: 308847-92-9
• MDL Number: MFCD02093685
• PubChem SID: 24873848; 162244373
• PubChem CID: 5068717

CALCULATED PROPERTIES

• Acid pKa: 11.545382
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 2.7803996
• LogD (pH = 7.4): 2.780369
• Log P: 0.6804
• Molar Refractivity: 140.1024 cm^3
• Polarizability: 61.24733 Å^3
• Polar Surface Area: 216.72 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid
• Flash Point: 18 °C; 64.4 °F
• Density: 1.14 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-41
• Safety Statements: 16-26-39
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H318
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• RID/ADR: UN 1987 3/PG 2

Product Information

• Impurities: 12% ethanol and 1-propanol
• Empirical Formula (Hill Notation): C26H44O16Zr

DETAILS

Sigma Aldrich - 515817

Packaging
1 L in glass bottle
Legal Information
TYZOR is a registered trademark of E. I. du Pont de Nemours and Company