Ethyl 6-(3,5-dichlorophenyl)-6-oxohexanoate , CAS No.898751-90-1

CAS: 898751-90-1 Cat. No.: E947618 Summenformel: C₁₄H₁₆Cl₂O₃ Molekulargewicht: 303.18 PubChem CID: 24727337

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)CCCCC(=O)C1=CC(=CC(=C1)Cl)Cl

IUPAC Name

ethyl 6-(3,5-dichlorophenyl)-6-oxohexanoate

InChIKey

ASPUOOKPZNSWBN-UHFFFAOYSA-N

INCHI

1S/C14H16Cl2O3/c1-2-19-14(18)6-4-3-5-13(17)10-7-11(15)9-12(16)8-10/h7-9H,2-6H2,1H3

Isomere SMILES

CCOC(=O)CCCCC(=O)C1=CC(=CC(=C1)Cl)Cl

PubChem CID

24727337

Molekulargewicht

303.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Aryl chlorides Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - 1,3-dichlorobenzene - Aryl alkyl ketone - Chlorobenzene - Fatty acid ester - Halobenzene - Aryl halide - Aryl chloride - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 303.200 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 302.048 Da
• Monoisotopic Mass: 302.048 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 297.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

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

The CAS Number is 898751-90-1, the molecular formula is C14H16Cl2O3, and the molecular weight is 303.18 g/mol. InChIKey ASPUOOKPZNSWBN-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.