2'-Acetoxy-5-chlorovalerophenone - ≥95% , CAS No.1017060-87-5

CAS: 1017060-87-5 Cat. No.: A1232162 Summenformel: C₁₃H₁₅ClO₃ Molekulargewicht: 254.71

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CC(=O)OC1=CC=CC=C1C(=O)CCCCCl
• IUPAC Name: [2-(5-chloropentanoyl)phenyl] acetate
• InChIKey: ZAWAIUHAXABLQL-UHFFFAOYSA-N
• INCHI: 1S/C13H15ClO3/c1-10(15)17-13-8-3-2-6-11(13)12(16)7-4-5-9-14/h2-3,6,8H,4-5,7,9H2,1H3
• Molekulargewicht: 254.71

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 Phenol esters Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Phenol ester - Benzoyl - Phenoxy compound - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - 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: 254.710 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 254.071 Da
• Monoisotopic Mass: 254.071 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 265.000
• 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

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 1017060-87-5, the molecular formula is C13H15ClO3, and the molecular weight is 254.71 g/mol. InChIKey ZAWAIUHAXABLQL-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.