Diethyl terephthaloyldiacetetate - ≥95% , CAS No.93-94-7

CAS: 93-94-7 Cat. No.: D1322012 Formula: C₁₆H₁₈O₆ Peso molecolare: 306.31 Numero EC: 202-289-0

QUALITÀ & PUREZZA ≥95%

Storage

Room temperature

Shipped In

Normal

Specifiche

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CCOC(=O)CC(=O)C1=CC=C(C=C1)C(=O)CC(=O)OCC

IUPAC Name

ethyl 3-[4-(3-ethoxy-3-oxopropanoyl)phenyl]-3-oxopropanoate

InChIKey

OQMWAQGCEOMWNZ-UHFFFAOYSA-N

INCHI

1S/C16H18O6/c1-3-21-15(19)9-13(17)11-5-7-12(8-6-11)14(18)10-16(20)22-4-2/h5-8H,3-4,9-10H2,1-2H3

Peso molecolare

306.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Beta-keto acids and derivatives Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Keto acid - 1,3-dicarbonyl compound - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 306.310 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 306.11 Da
• Monoisotopic Mass: 306.11 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 380.000
• 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