2-Ethylhexyl Diphenyl Phosphate - ≥97% , CAS No.1241-94-7

CAS: 1241-94-7 Cat. No.: E406552 Formula: C₂₀H₂₇O₄P Molecular Weight: 362.4 EC Number: 214-987-2

GRADE & PURITY ≥97%

Synonyms

Octyl Diphenyl Phosphate

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Octyl Diphenyl Phosphate

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504752580
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752580
• Canonical Smiles: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
• IUPAC Name: 2-ethylhexyl diphenyl phosphate
• InChIKey: CGSLYBDCEGBZCG-UHFFFAOYSA-N
• INCHI: 1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3
• Isomeric SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
• WGK Germany: 2
• RTECS: TC6125000
• UN Number: 3082
• Packing Group: III
• Molecular Weight: 362.4
• Reaxy-Rn: 2568983
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2568983&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Aryl phosphates
• Direct Parent: Aryl phosphotriesters
• Alternative Parents: Phenoxy compounds Monoalkyl phosphates Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl phosphotriester - Phenoxy compound - Monoalkyl phosphate - Benzenoid - Alkyl phosphate - Monocyclic benzene moiety - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl phosphotriesters. These are aryl phosphates in which the phosphate is esterified at exactly three positions.
• 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

• Solubility: Insoluble in water
• Refractive Index: 1.506～1.512
• Flash Point(°C): 224°C
• Boil Point(°C): 375°C
• Melt Point(°C): -30°C(lit.)
• Molecular Weight: 362.400 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 362.165 Da
• Monoisotopic Mass: 362.165 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 365.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1241-94-7, the molecular formula is C20H27O4P, and the molecular weight is 362.4 g/mol. InChIKey CGSLYBDCEGBZCG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.