Ethyl 2-(3-acetylphenoxy)acetate - ≥95% , CAS No.170916-91-3

CAS: 170916-91-3 Cat. No.: E1030203 分子式: C₁₂H₁₄O₄ 分子量: 222.24 PubChem CID: 2727490

グレード＆純度 ≥95%

Storage

Room temperature

仕様

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

CCOC(=O)COC1=CC=CC(=C1)C(=O)C

IUPAC Name

ethyl 2-(3-acetylphenoxy)acetate

InChIKey

ZEEZRIFIGWXBLX-UHFFFAOYSA-N

INCHI

1S/C12H14O4/c1-3-15-12(14)8-16-11-6-4-5-10(7-11)9(2)13/h4-7H,3,8H2,1-2H3

異性体SMILES

CCOC(=O)COC1=CC=CC(=C1)C(=O)C

PubChem CID

2727490

分子量

222.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenoxyacetic acid derivatives Acetophenones Phenoxy compounds Phenol ethers Benzoyl derivatives Aryl alkyl ketones Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenoxyacetate - Acetophenone - Phenoxy compound - Benzoyl - Phenol ether - Aryl alkyl ketone - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 222.240 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 222.089 Da
• Monoisotopic Mass: 222.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 249.000
• 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