5-(4-Hexylphenyl)-5-oxovaleric acid , CAS No.898791-53-2

CAS: 898791-53-2 Cat. No.: H1262574 Molecular Weight: 276.376 PubChem CID: 24727048

Storage

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Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: CCCCCCC1=CC=C(C=C1)C(=O)CCCC(=O)O
• IUPAC Name: 5-(4-hexylphenyl)-5-oxopentanoic acid
• InChIKey: BTXUJOXEPNZNKV-UHFFFAOYSA-N
• INCHI: 1S/C17H24O3/c1-2-3-4-5-7-14-10-12-15(13-11-14)16(18)8-6-9-17(19)20/h10-13H,2-9H2,1H3,(H,19,20)
• Isomeric SMILES: CCCCCCC1=CC=C(C=C1)C(=O)CCCC(=O)O
• PubChem CID: 24727048
• Molecular Weight: 276.376

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Medium-chain fatty acids Benzoyl derivatives Aryl alkyl ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Medium-chain fatty acid - Benzoyl - Fatty acyl - Fatty acid - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 276.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 276.173 Da
• Monoisotopic Mass: 276.173 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 291.000
• 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