Tea tree oil - PharmPure™,Ph.Eur. , CAS No.68647-73-4

CAS: 68647-73-4 Cat. No.: T111362 Fórmula: C₂₈H₆₀O₄P₂S₄Zn Peso molecular: 716.4 Número EC: 614-679-1

GRADE & PURITY PharmPure™, Ph.Eur.

Synonyms

DTXSID30874014 | EINECS 272-028-3 | SCHEMBL164653 | zinc;diheptoxy-sulfanylidene-sulfido-lambda5-phosphane | Zinc bis(O,O-diheptyl phosphorodithioate)

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Sinónimos

DTXSID30874014 | EINECS 272-028-3 | SCHEMBL164653 | zinc;diheptoxy-sulfanylidene-sulfido-lambda5-phosphane | Zinc bis(O,O-diheptyl phosphorodithioate)

Especificaciones y pureza

PharmPure™,Ph.Eur.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Ph.Eur., PharmPure™

Tipo de acción

INHIBITOR

Nombres e identificadores

Pubchem Sid

508816465

Sonrisas canónicas

CCCCCCCOP(=S)(OCCCCCCC)[S-].CCCCCCCOP(=S)(OCCCCCCC)[S-].[Zn+2]

IUPAC Name

zinc;diheptoxy-sulfanylidene-sulfido-λ5-phosphane

InChIKey

ZKAQFYDDTYGBBV-UHFFFAOYSA-L

INCHI

1S/2C14H31O2PS2.Zn/c2*1-3-5-7-9-11-13-15-17(18,19)16-14-12-10-8-6-4-2;/h2*3-14H2,1-2H3,(H,18,19);/q;;+2/p-2

Isómeros SMILES

CCCCCCCOP(=S)(OCCCCCCC)[S-].CCCCCCCOP(=S)(OCCCCCCC)[S-].[Zn+2]

WGK Alemania

3

RTECS

RJ3697600

Peso molecular

716.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic dithiophosphoric acids and derivatives
      • Subclass Dithiophosphate O-esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic dithiophosphoric acids and derivatives
• Subclass: Dithiophosphate O-esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phosphorodithioic acid O,O-diesters
• Alternative Parents: Thiophosphoric acid esters Organic transition metal salts Organooxygen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: Phosphorodithioic acid o,o-diester - Organic thiophosphoric acid or derivatives - Thiophosphoric acid ester - Organic transition metal salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organic cation - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phosphorodithioic acid o,o-diesters. These are organooxygen compounds that contain a phosphorodithioic acid, which is O,O-disubstituted by an organyl group.
• 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

Propiedades químicas y físicas

• Sensibilidad: light & air sensitive
• Índice de refracción: 1.478
• Punto de inflamación (°F): 147.2℉
• Punto de inflamación (°C): 64 ℃
• Punto de ebullición (°C): 165°C
• Peso molecular: 716.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 28
• Exact Mass: 714.214 Da
• Monoisotopic Mass: 714.214 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 209.000
• 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: 3

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