1-Phenyl-2，5，8，11，14，17，20-heptaoxadocosan-22-ol - ≥97% , CAS No.423763-19-3

CAS: 423763-19-3 Cat. No.: P730375 Molecular Weight: 416.5 PubChem CID: 21983390

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COCCOCCOCCOCCOCCOCCOCCO
• IUPAC Name: 2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
• InChIKey: ZCSFSTZVHMIOOJ-UHFFFAOYSA-N
• INCHI: 1S/C21H36O8/c22-6-7-23-8-9-24-10-11-25-12-13-26-14-15-27-16-17-28-18-19-29-20-21-4-2-1-3-5-21/h1-5,22H,6-20H2
• Isomeric SMILES: C1=CC=C(C=C1)COCCOCCOCCOCCOCCOCCOCCO
• Alternate CAS: 423763-19-3
• PubChem CID: 21983390
• Molecular Weight: 416.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers
        • Level5 Dialkyl ethers
          • Level6 Polyethylene glycols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Dialkyl ethers
• Direct Parent: Polyethylene glycols
• Alternative Parents: Benzylethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polyethylene glycol - Benzylether - Benzenoid - Monocyclic benzene moiety - Hydrocarbon derivative - Primary alcohol - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
• 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

• Molecular Weight: 416.500 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 22
• Exact Mass: 416.241 Da
• Monoisotopic Mass: 416.241 Da
• Topological Polar Surface Area: 84.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 313.000
• 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: 1