4-n-Butylacetophenone - ≥97%(GC) , CAS No.37920-25-5

CAS: 37920-25-5 Cat. No.: B133683 Fórmula: C₁₂H₁₆O Peso molecular: 176.26 Número CE: 253-715-7

GRADE & PURITY ≥97%(GC)

Synonyms

1-(4-Butylphenyl)ethanone # | SY016938 | 1-(4-Butylphenyl)ethan-1-one | EINECS 253-715-7 | DTXSID2068056 | 4-n-butylacetophenone | B1000 | p-Butylacetophenone | A873987 | BBL037632 | p-n-Butylacetophenone | 4 inverted exclamation mark -Butylacetophenone |

Storage

Room temperature

Shipped In

Normal

Visão geral

4'-n-Butylacetophenone is used as an organic chemical synthesis intermediate.

Specifications

Sinónimos

1-(4-Butylphenyl)ethanone # | SY016938 | 1-(4-Butylphenyl)ethan-1-one | EINECS 253-715-7 | DTXSID2068056 | 4-n-butylacetophenone | B1000 | p-Butylacetophenone | A873987 | BBL037632 | p-n-Butylacetophenone | 4 inverted exclamation mark -Butylacetophenone |

Especificações e pureza

≥97%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%(GC)

Nomes e identificadores

• Pubchem Sid: 508809382
• Sorrisos canónicos: CCCCC1=CC=C(C=C1)C(=O)C
• IUPAC Name: 1-(4-butylphenyl)ethanone
• InChIKey: MQESVSITPLILCO-UHFFFAOYSA-N
• INCHI: 1S/C12H16O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-9H,3-5H2,1-2H3
• SMILES isoméricas: CCCCC1=CC=C(C=C1)C(=O)C
• WGK Alemanha: 3
• Peso molecular: 176.26
• Reaxy-Rn: 2245771
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2245771&ln=

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: 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
• Descrição: 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

Propriedades químicas e físicas

• Índice de refração: 1.52
• Ponto de inflamação (°F): >235.4 °F
• Ponto de inflamação (°C): >113 °C
• Ponto de ebulição (°C): 270 °C
• Peso molecular: 176.250 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 176.12 Da
• Monoisotopic Mass: 176.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 155.000
• 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