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

CAS: 100519-34-4 Cat. No.: E1033643 Summenformel: C₁₂H₁₂O₅ Molekulargewicht: 236.223 PubChem CID: 10977426

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: CCOC(=O)C(=O)C1=CC=C(C=C1)OC(=O)C
• PubChem CID: 10977426
• Molekulargewicht: 236.223

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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