Ethyl 2-(4-methoxyphenoxy)acetoacetate , CAS No.7699-85-6

CAS: 7699-85-6 Cat. No.: E1259413 Formule: C₁₃H₁₆O₅ Poids moléculaire: 252.27 PubChem CID: 56832334

Storage

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Specifications

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Expédié en

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Noms et identifiants

Sourires canoniques

CCOC(=O)C(C(=O)C)OC1=CC=C(C=C1)OC

IUPAC Name

ethyl 2-(4-methoxyphenoxy)-3-oxobutanoate

InChIKey

PIJKLMFBBJCAOC-UHFFFAOYSA-N

INCHI

1S/C13H16O5/c1-4-17-13(15)12(9(2)14)18-11-7-5-10(16-3)6-8-11/h5-8,12H,4H2,1-3H3

Isomères SMILES

CCOC(=O)C(C(=O)C)OC1=CC=C(C=C1)OC

PubChem CID

56832334

Poids moléculaire

252.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Fatty acid esters Beta-keto acids and derivatives Alkyl aryl ethers Monosaccharides 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Beta-keto acid - Fatty acid ester - Fatty acyl - 1,3-dicarbonyl compound - Monosaccharide - Keto acid - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 252.260 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 252.1 Da
• Monoisotopic Mass: 252.1 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 281.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1