1-(4-(2-Hydroxypropan-2-yl)phenyl)ethan-1-one - ≥95% , CAS No.54549-72-3

CAS: 54549-72-3 Cat. No.: E693996 Formule: C₁₁H₁₄O₂ Poids moléculaire: 178.23 Numéro CE: 826-626-1 PubChem CID: 41122

GRADE & PURITY ≥95%

Synonyms

1-[4-(2-hydroxypropan-2-yl)phenyl]ethan-1-one | 1-(4-(2-hydroxypropan-2-yl)phenyl)ethan-1-one | 826-626-1 | 54549-72-3 | 1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone | 1-(4-(2-hydroxypropan-2-yl)phenyl)ethanone | Ethanone, 1-[4-(1-hydroxy-1-methylethyl)phen

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

1-[4-(2-hydroxypropan-2-yl)phenyl]ethan-1-one | 1-(4-(2-hydroxypropan-2-yl)phenyl)ethan-1-one | 826-626-1 | 54549-72-3 | 1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone | 1-(4-(2-hydroxypropan-2-yl)phenyl)ethanone | Ethanone, 1-[4-(1-hydroxy-1-methylethyl)phen

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Propriétés du produit

• ALogP: 1.4

Noms et identifiants

• Sourires canoniques: CC(=O)C1=CC=C(C=C1)C(C)(C)O
• IUPAC Name: 1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
• InChIKey: KWWWFTBWCKTBQI-UHFFFAOYSA-N
• INCHI: 1S/C11H14O2/c1-8(12)9-4-6-10(7-5-9)11(2,3)13/h4-7,13H,1-3H3
• Isomères SMILES: CC(=O)C1=CC=C(C=C1)C(C)(C)O
• PubChem CID: 41122
• Poids moléculaire: 178.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Acetophenones Benzoyl derivatives Aryl alkyl ketones Tertiary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Tertiary alcohol - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Alcohol - 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

Cibles associées (non humaines)

Pseudomonas aeruginosa (123386 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 178.230 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• 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