tetrabutoxyzirconium

• ChemBase ID: 149922
• Molecular Formular: C16H36O4Zr
• Molecular Mass: 383.67864
• Monoisotopic Mass: 382.16606363
• SMILES: CCCCO[Zr](OCCCC)(OCCCC)OCCCC
• Canonical SMILES: CCCCO[Zr](OCCCC)(OCCCC)OCCCC
• InChI: InChI=1S/4C4H9O.Zr/c4*1-2-3-4-5;/h4*2-4H2,1H3;/q4*-1;+4
• InChIKey: BSDOQSMQCZQLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutoxyzirconium
• IUPAC Traditional name: tetrabutoxyzirconium
• Synonyms: Tetrabutyl zirconate solution; Zirconium(IV) butoxide solution; 锆酸四丁酯 溶液; 丁醇锆(IV) 溶液

Database IDs

• CAS Number: 1071-76-7
• MDL Number: MFCD00048765
• Beilstein Number: 4132649
• PubChem SID: 24890324; 162244084; 24860204
• PubChem CID: 5141320

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5964
• LogD (pH = 7.4): 5.5964
• Log P: 5.5964
• Molar Refractivity: 83.682 cm^3
• Polarizability: 37.70756 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solution
• Flash Point: 100.4 °F; 38 °C
• Density: 1.049 g/mL at 25 °C; 1.05 g/mL at 20 °C
• Refractive Index: n20/D 1.465; n20/D 1.466

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37; 10-37/38-41-67
• Safety Statements: 26; 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H226-H315-H318-H335-H336; H226-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Concentration: ~80% in tert-butanol; 80 wt. % in 1-butanol; 90% in 1-butanol
• Grade: CP; technical
• Impurities: ~20% Zr (gravimetric)
• Linear Formula: Zr(OC4H9)4

DETAILS

Sigma Aldrich - 333948

Application
Used in an unconventional method to prepare a gel of CeO2-stabilized zirconia polycrystals that have promising applications as protective coatings of steel and ferrous alloys.1
Packaging
100, 500 mL in glass bottle
2 L in glass bottle

Sigma Aldrich - 96585

Application
Used in an unconventional method to prepare a gel of CeO2-stabilized zirconia polycrystals that have promising applications as protective coatings of steel and ferrous alloys.1

Sigma Aldrich - 37-0745

Application
Used in an unconventional method to prepare a gel of CeO2-stabilized zirconia polycrystals that have promising applications as protective coatings of steel and ferrous alloys.1