4-Phenyl-2-butanone - ≥98% , CAS No.2550-26-7

CAS: 2550-26-7 Cat. No.: P106914 Fórmula: C₁₀H₁₂O Peso molecular: 148.2 Beilstein Registry Number: 1907123 Número EC: 219-847-4

GRADE & PURITY ≥98%

Synonyms

NSC 44829, | NSC 813 | FT-0619392 | 1-Phenyl-3-butanone | SMR000112390 | HMS2270M10 | NSC44829 | NSC-44829 | EN300-19146 | s9376 | NSC813 | NSC-813 | A25848 | NCGC00090923-01 | NSC 813 | Methyl 2-phenylethyl ketone | NSC 44829 | Tox21_303341 | NCGC0009092

Storage

Room temperature

Shipped In

Normal

Descripción general

Application：
4-Phenyl-2-butanone be used as an attractant for melon flies and as an odorant for soap. It is also used in the preparation of 4-oxocyclohexanecarbaldehyde derivatives.

Specifications

Sinónimos

NSC 44829, | NSC 813 | FT-0619392 | 1-Phenyl-3-butanone | SMR000112390 | HMS2270M10 | NSC44829 | NSC-44829 | EN300-19146 | s9376 | NSC813 | NSC-813 | A25848 | NCGC00090923-01 | NSC 813 | Methyl 2-phenylethyl ketone | NSC 44829 | Tox21_303341 | NCGC0009092

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488182382

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182382

Sonrisas canónicas

CC(=O)CCC1=CC=CC=C1

IUPAC Name

4-phenylbutan-2-one

InChIKey

AKGGYBADQZYZPD-UHFFFAOYSA-N

INCHI

1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Isómeros SMILES

CC(=O)CCC1=CC=CC=C1

WGK Alemania

1

RTECS

EL9600000

Peso molecular

148.2

Beilstein

1907123

Reaxy-Rn

1907123

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907123&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Objetivos asociados (humanos)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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Raji (5516 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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Objetivos asociados (no humanos)

Cruzipain (33337 Activities)

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Plasmodium falciparum (966862 Activities)

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Corticium (78 Activities)

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Pythium (470 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Not miscible in water.
• Índice de refracción: 1.512
• Punto de inflamación (°F): 221 °F
• Punto de inflamación (°C): 105℃
• Punto de ebullición (°C): 235°C
• Peso molecular: 148.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 148.089 Da
• Monoisotopic Mass: 148.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 123.000
• 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