Dipentaerythritol - ≥90% , CAS No.126-58-9

CAS: 126-58-9 Cat. No.: D101402 Formula: C₁₀H₂₂O₇ Molecular Weight: 254.28 EC Number: 204-794-1

GRADE & PURITY ≥90%

Synonyms

Bis[2,2,2-tris(hydroxymethyl)ethyl] Ether

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Bis[2,2,2-tris(hydroxymethyl)ethyl] Ether

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

Pubchem Sid

488183167

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183167

Canonical Smiles

C(C(CO)(CO)COCC(CO)(CO)CO)O

IUPAC Name

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

InChIKey

TXBCBTDQIULDIA-UHFFFAOYSA-N

INCHI

1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2

Isomeric SMILES

C(C(CO)(CO)COCC(CO)(CO)CO)O

WGK Germany

1

Molecular Weight

254.28

Reaxy-Rn

1775704

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1775704&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyl ethers
• Alternative Parents: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl ether - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• x_melt_point_char: 215-218 °C
• Molecular Weight: 254.280 g/mol
• XLogP3: -3.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 254.137 Da
• Monoisotopic Mass: 254.137 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 153.000
• 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