2',4'-Dimethylacetophenone - ≥95% , CAS No.89-74-7

CAS: 89-74-7 Cat. No.: D108574 Peso molecular: 148.2 Beilstein Registry Number: 956772 Número EC: 201-935-9

GRADE & PURITY ≥95%

Synonyms

(2,4-Dimethylphenyl)ethanone | Acetyl-m-xylene | 8K29ME27YA | CK2555 | 2,4-DIMETHYLACETOPHENONE [FHFI] | CHEBI:195895 | 2,4-(CH3)2C6H3-COCH3 | 1-(2,4-Dimethylphenyl)ethanone # | STR06914 | 2',4'-Dimethylacetophenone | 2',4'-Dimethyl-Acetophenone | 4-Acety

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Sinónimos

(2, 4-Dimethylphenyl)ethanone | Acetyl-m-xylene | 8K29ME27YA | CK2555 | 2, 4-DIMETHYLACETOPHENONE [FHFI] | CHEBI:195895 | 2, 4-(CH3)2C6H3-COCH3 | 1-(2, 4-Dimethylphenyl)ethanone # | STR06914 | 2', 4'-Dimethylacetophenone | 2', 4'-Dimethyl-Acetophenone | 4-Acety

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488180232
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180232
• Sonrisas canónicas: CC1=CC(=C(C=C1)C(=O)C)C
• IUPAC Name: 1-(2,4-dimethylphenyl)ethanone
• InChIKey: HSDSKVWQTONQBJ-UHFFFAOYSA-N
• INCHI: 1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3
• Isómeros SMILES: CC1=CC(=C(C=C1)C(=O)C)C
• WGK Alemania: 2
• Peso molecular: 148.2
• Beilstein: 956772
• Reaxy-Rn: 956772
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=956772&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 m-Xylenes Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - M-xylene - Xylene - 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: 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: heat sensitive
• Índice de refracción: 1.535
• Punto de inflamación (°F): 212 °F
• Punto de inflamación (°C): 100℃
• Punto de ebullición (°C): 117-118 °C/18 mmHg
• Peso molecular: 148.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• 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: 151.000
• 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

Referencias

1. Yun-Jiao Ma, Tao Zhou, Wei Jiang, Bei-Wei Zhu, Ming Du, Xian-Bing Xu.  (2022)  Balanced extraction of volatile and semi-volatile compounds by dynamic linked position unity solid-phase microextraction.  FOOD CHEMISTRY,      [PMID:36508869] [10.1016/j.foodchem.2022.135160]