Ethyl 4-acetoxybenzoylformate - ≥95% , CAS No.100519-34-4

CAS: 100519-34-4 Cat. No.: E1033643 Fórmula: C₁₂H₁₂O₅ Peso molecular: 236.223 PubChem CID: 10977426

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

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

IUPAC Name

ethyl 2-(4-acetyloxyphenyl)-2-oxoacetate

InChIKey

YLQROMILHQCUBD-UHFFFAOYSA-N

INCHI

1S/C12H12O5/c1-3-16-12(15)11(14)9-4-6-10(7-5-9)17-8(2)13/h4-7H,3H2,1-2H3

SMILES isoméricas

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

PubChem CID

10977426

Peso molecular

236.223

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Benzoyl derivatives Aryl ketones Dicarboxylic acids and derivatives Alpha-keto acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Benzoyl - Aryl ketone - Alpha-keto acid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Keto acid - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

Propriedades químicas e físicas

• Peso molecular: 236.220 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 236.068 Da
• Monoisotopic Mass: 236.068 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 302.000
• 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