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

CAS: 54549-72-3 Cat. No.: E693996 Formula: C₁₁H₁₄O₂ Molecular Weight: 178.23 EC Number: 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

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

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Product Properties

• ALogP: 1.4

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)C1=CC=C(C=C1)C(C)(C)O
• PubChem CID: 41122
• Molecular Weight: 178.23

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: 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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