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

CAS: 68647-73-4 Cat. No.: T111362 Molecular Weight: 716.4 EC Number: 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

Synonyms

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

Specifications & Purity

PharmPure™, Ph.Eur.

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Grade

Ph.Eur., PharmPure™

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCCCCCCOP(=S)(OCCCCCCC)[S-].CCCCCCCOP(=S)(OCCCCCCC)[S-].[Zn+2]
• WGK Germany: 3
• RTECS: RJ3697600
• Molecular Weight: 716.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: light & air sensitive
• Refractive Index: 1.478
• Flash Point(°F): 147.2℉
• Flash Point(°C): 64 ℃
• Boil Point(°C): 165°C
• Molecular Weight: 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

XLogP3

References

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