Diethylene glycol phthalate , CAS No.7447-67-8

CAS: 7447-67-8 Cat. No.: D1255235 Molecular Weight: 402.4

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)C(=O)OCCOCCOC(=O)C2=CC=CC=C2C(=O)O
• IUPAC Name: 2-[2-[2-(2-carboxybenzoyl)oxyethoxy]ethoxycarbonyl]benzoic acid
• InChIKey: IGAGCCZDUSWYGQ-UHFFFAOYSA-N
• INCHI: 1S/C20H18O9/c21-17(22)13-5-1-3-7-15(13)19(25)28-11-9-27-10-12-29-20(26)16-8-4-2-6-14(16)18(23)24/h1-8H,9-12H2,(H,21,22)(H,23,24)
• Molecular Weight: 402.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Benzoic acid esters Benzoic acids Benzoyl derivatives Carboxylic acid esters Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Benzoate ester - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Ether - Dialkyl ether - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl 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

Chemical and Physical Properties

• Molecular Weight: 402.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 402.095 Da
• Monoisotopic Mass: 402.095 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 539.000
• 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