Zirconium(IV) tert-butoxide - PrimorTrace™, electronic grade, ≥99.999% metals basis , CAS No.2081-12-1

CAS: 2081-12-1 Cat. No.: Z432313 Molecular Weight: 383.68 EC Number: 629-227-9

GRADE & PURITY PrimorTrace™, Electronic grade, ≥99.999% metals basis

Synonyms

zirconium(iv) t-butoxide | SCHEMBL108395 | Zirconium(IV) tert-butoxide, packaged for use in deposition systems | MFCD00075085 | Zirconium(IV) tert-butoxide | F87227 | Zirconium(IV)t-butoxide | Zirconium(IV) t-butoxide (99.99%-Zr) | Zirconium(IV) tert-buto

Storage

Room temperature

Overview

Application

Zirconium(IV) tert-butoxide may be used to synthesize chiral N-tert-butanesulfinyl trifluoromethyl ketimines. Zirconia coatings on stainless steel substrates for optical applications can be prepared from zirconium (IV) tert-butoxide precursor by sol gel method.

Specifications

Synonyms

zirconium(iv) t-butoxide | SCHEMBL108395 | Zirconium(IV) tert-butoxide, packaged for use in deposition systems | MFCD00075085 | Zirconium(IV) tert-butoxide | F87227 | Zirconium(IV)t-butoxide | Zirconium(IV) t-butoxide (99.99%-Zr) | Zirconium(IV) tert-buto

Specifications & Purity

PrimorTrace™, electronic grade, ≥99.999% metals basis

Storage

Room temperature

Grade

Electronic grade, PrimorTrace™

Purity

≥99.999% metals basis

Names and Identifiers

• Canonical Smiles: CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.[Zr]
• IUPAC Name: 2-methylpropan-2-ol;zirconium
• InChIKey: WRMYASGYMABHCC-UHFFFAOYSA-N
• INCHI: 1S/4C4H10O.Zr/c4*1-4(2,3)5;/h4*5H,1-3H3
• Isomeric SMILES: CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.[Zr]
• Molecular Weight: 383.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Organic transition metal salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Tertiary alcohol - Organic transition metal salt - Hydrocarbon derivative - Organic salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Flash Point(°C): 185°F
• Boil Point(°C): 90°C/5mm
• Molecular Weight: 387.710 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 386.197 Da
• Monoisotopic Mass: 386.197 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 154.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

XLogP3

References

1. Zhichao Pang, Lizhu Guan, Tianyu Hu, Ling Weng, Yi Jin, Jie Chen, Minghui Xu, Dongming Shi, Weiyu Wang.  (2025)  Polyimide/zirconia nanoclusters dielectric composites with superior high-temperature energy storage performance.  Journal of Energy Storage,      [PMID:] [10.1016/j.est.2025.118247]