Poly(ethylene glycol) bis(2-ethylhexanoate) - average Mₙ ~650 , CAS No.9004-93-7

CAS: 9004-93-7 Cat. No.: P477981 EC Number: 691-979-9 PubChem CID: 165722

GRADE & PURITY average Mₙ ~650

Synonyms

GLYCOL DIETHYLHEXANOATE [INCI] | (+/-)-Glycol diethylhexanoate | Hexanoic acid, 2-ethyl-, 1,1'-(1,2-ethanediyl) ester | Hexanoic acid, 2-ethyl-, 1,2-ethanediyl ester | DTXSID70864151 | SCHEMBL154056 | Glycol diethylhexanoate | Ethylene glycol di (2-ethylh

Storage

Room temperature

Overview

Poly(ethylene glycol) bis(2-ethylhexanoate) (PEG-EH) is an ethylene acrylic elastomer that can be used as a low volatile plasticizer.PEG-EH can form a blend with polyvinylidene fluoride (PVDF) which can be used in the preparation of electrolytes for lithium batteries. It is also used as an additive for the development of ionization methods for mass spectroscopy.

Specifications

Synonyms

GLYCOL DIETHYLHEXANOATE [INCI] | (+/-)-Glycol diethylhexanoate | Hexanoic acid, 2-ethyl-, 1, 1'-(1, 2-ethanediyl) ester | Hexanoic acid, 2-ethyl-, 1, 2-ethanediyl ester | DTXSID70864151 | SCHEMBL154056 | Glycol diethylhexanoate | Ethylene glycol di (2-ethylh

Specifications & Purity

average Mₙ ~650

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCC(CC)C(=O)OCCOC(=O)C(CC)CCCC
• IUPAC Name: 2-(2-ethylhexanoyloxy)ethyl 2-ethylhexanoate
• InChIKey: XCQFTFZCTGZCNP-UHFFFAOYSA-N
• INCHI: 1S/C18H34O4/c1-5-9-11-15(7-3)17(19)21-13-14-22-18(20)16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
• Isomeric SMILES: CCCCC(CC)C(=O)OCCOC(=O)C(CC)CCCC
• PubChem CID: 165722

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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: H2O: insoluble; hexane, toluene, ethanol, and ; acetone: soluble
• Refractive Index: n20/D 1.453 (lit.)
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): −48℃ (lit.)
• Molecular Weight: 314.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 15
• Exact Mass: 314.246 Da
• Monoisotopic Mass: 314.246 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 271.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1