Tetrabutylammonium di-tert-butyl phosphate - ≥95% , CAS No.68695-48-7

CAS: 68695-48-7 Cat. No.: B301367 Molecular Weight: 451.68 EC Number: 870-191-0

GRADE & PURITY ≥95%

Synonyms

Di-tert-butylphosphate,tetrabutylammonium salt | MFCD12198885 | Tetrabutylammonium di-tert-butyl phosphate | ditert-butyl phosphate;tetrabutylazanium | Tetra-n-butylammonium Di-tert-butylphosphate(1:1.2-1.5) | Tetra-n-butylammonium di-tert-butylphosphate

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Di-tert-butylphosphate, tetrabutylammonium salt | MFCD12198885 | Tetrabutylammonium di-tert-butyl phosphate | ditert-butyl phosphate;tetrabutylazanium | Tetra-n-butylammonium Di-tert-butylphosphate(1:1.2-1.5) | Tetra-n-butylammonium di-tert-butylphosphate

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCC[N+](CCCC)(CCCC)CCCC.CC(C)(C)OP(=O)([O-])OC(C)(C)C
• IUPAC Name: ditert-butyl phosphate;tetrabutylazanium
• InChIKey: ZMBZPMVMLZIOPS-UHFFFAOYSA-M
• INCHI: 1S/C16H36N.C8H19O4P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(2,3)11-13(9,10)12-8(4,5)6/h5-16H2,1-4H3;1-6H3,(H,9,10)/q+1;/p-1
• Isomeric SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CC(C)(C)OP(=O)([O-])OC(C)(C)C
• Molecular Weight: 451.68
• Reaxy-Rn: 5799384
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5799384&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Alkyl phosphates
          • Level6 Dialkyl phosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Alkyl phosphates
• Direct Parent: Dialkyl phosphates
• Alternative Parents: Tetraalkylammonium salts Organooxygen compounds Organic oxides Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Not available
• Substituents: Dialkyl phosphate - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.
• 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

• Sensitivity: Light sensitive；Hygroscopic
• Molecular Weight: 451.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 451.379 Da
• Monoisotopic Mass: 451.379 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 299.000
• 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: 2

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