2'-Carboethoxy-3-phenylpropiophenone , CAS No.898764-10-8

CAS: 898764-10-8 Cat. No.: C1253343 Fórmula: C₁₈H₁₈O₃ Peso molecular: 282.34 PubChem CID: 24725576

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

Sonrisas canónicas

CCOC(=O)C1=CC=CC=C1C(=O)CCC2=CC=CC=C2

IUPAC Name

ethyl 2-(3-phenylpropanoyl)benzoate

InChIKey

SQGFRLPFABIKLN-UHFFFAOYSA-N

INCHI

1S/C18H18O3/c1-2-21-18(20)16-11-7-6-10-15(16)17(19)13-12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3

Isómeros SMILES

CCOC(=O)C1=CC=CC=C1C(=O)CCC2=CC=CC=C2

PubChem CID

24725576

Peso molecular

282.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones Benzoic acid esters Benzoyl derivatives Aryl alkyl ketones Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Benzoate ester - Benzoic acid or derivatives - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

Propiedades químicas y físicas

• Peso molecular: 282.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 282.126 Da
• Monoisotopic Mass: 282.126 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 344.000
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 898764-10-8, the molecular formula is C18H18O3, and the molecular weight is 282.34 g/mol. InChIKey SQGFRLPFABIKLN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.