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

CAS: 7447-67-8 Cat. No.: D1255235 Formula: C₂₀H₁₈O₉ Peso molecolare: 402.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

Sorrisi canonici

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)

Peso molecolare

402.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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