Acetophenone - Standard for GC, ≥99.5%(GC) , CAS No.98-86-2

CAS: 98-86-2 Cat. No.: A103666 Fórmula: C₈H₈O Peso molecular: 120.15 Beilstein Registry Number: 605842 Número EC: 202-708-7

CALIDAD & PUREZA Standard for GC, ≥99.5%(GC)

Synonyms

FT-0637564 | MFCD00008724 | alpha-Acetophenone | MFCD00064447 | RK493WHV10 | 1-Phenylethanone (acetophenone) | Benzoylmethide | Tox21_300343 | ACETOPHENONE [FHFI] | acetyl-benzen | Acetylbenzene | Acetyl-Benzene | Ethanone-2,2,2-d3, 1-(phenyl-d5)- | HY-Y0

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

FT-0637564 | MFCD00008724 | alpha-Acetophenone | MFCD00064447 | RK493WHV10 | 1-Phenylethanone (acetophenone) | Benzoylmethide | Tox21_300343 | ACETOPHENONE [FHFI] | acetyl-benzen | Acetylbenzene | Acetyl-Benzene | Ethanone-2,2,2-d3, 1-(phenyl-d5)- | HY-Y0

Especificaciones y pureza

Standard for GC, ≥99.5%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Standard for GC

Pureza

≥99.5%(GC)

Nombres e identificadores

Pubchem Sid

528775235

Sonrisas canónicas

CC(=O)C1=CC=CC=C1

IUPAC Name

1-phenylethanone

InChIKey

KWOLFJPFCHCOCG-UHFFFAOYSA-N

INCHI

1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

Isómeros SMILES

CC(=O)C1=CC=CC=C1

WGK Alemania

1

RTECS

AM5250000

Número ONU

1993

Grupo de embalaje

I

Peso molecular

120.15

Beilstein

605842

Reaxy-Rn

605842

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605842&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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: an aromatic compound - a methyl-ethyl-ketone

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

Objetivos asociados (humanos)

TYR Tclin Tyrosinase (717 Activities)

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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

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ALB Tchem Serum albumin (2651 Activities)

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ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

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HepG2 (196354 Activities)

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RORA Tchem Nuclear receptor ROR-alpha (562 Activities)

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Objetivos asociados (no humanos)

Spinacia oleracea (250 Activities)

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Lactuca sativa (1092 Activities)

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Bursaphelenchus xylophilus (372 Activities)

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Akr1c9 3-alpha-hydroxysteroid dehydrogenase (27 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Trifolium pratense (73 Activities)

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Physalis ixocarpa (96 Activities)

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Lolium multiflorum (260 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive.
• Punto de congelación (°C): 19 °C
• Índice de refracción: 1.535
• Punto de inflamación (°F): 179.6 °F
• Punto de inflamación (°C): 82 °C
• Punto de ebullición (°C): 202°C
• Punto de fusión (°C): 20.5°C
• Peso molecular: 120.150 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 120.058 Da
• Monoisotopic Mass: 120.058 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• 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