2,2-Dimethylpropiophenone - ≥97% , CAS No.938-16-9

CAS: 938-16-9 Cat. No.: D472676 Fórmula: C₁₁H₁₄O Peso molecular: 162.232 Número EC: 213-338-0

GRADE & PURITY ≥97%

Synonyms

96BA178UNX | .alpha.,.alpha.-Dimethylpropiophenone | 2,2-Dimethylpropiophenone | CAS-938-16-9 | t-BuBz | 5-METHYL-5-NITRO-HEXAN-2-OL | A844714 | AS-61168 | D1694 | ethyl 2-hydroxyimino-3-oxobutanoate | 1H-benzo[d][1,2,3]triazol-7-ol | Tox21_303564 | 2,2-d

Storage

Room temperature

Descripción general

Description

The electrocarboxylation of 2,2-dimethylpropiophenone has been carried out inN-methyl-2-pyrrolidone in a diaphragmless cell equipped with a carbon cathode and an aluminium sacrificial anode.

Specifications

Sinónimos

96BA178UNX | .alpha.,.alpha.-Dimethylpropiophenone | 2,2-Dimethylpropiophenone | CAS-938-16-9 | t-BuBz | 5-METHYL-5-NITRO-HEXAN-2-OL | A844714 | AS-61168 | D1694 | ethyl 2-hydroxyimino-3-oxobutanoate | 1H-benzo[d][1,2,3]triazol-7-ol | Tox21_303564 | 2,2-d

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

488184518

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184518

Sonrisas canónicas

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

IUPAC Name

2,2-dimethyl-1-phenylpropan-1-one

InChIKey

OECPUBRNDKXFDX-UHFFFAOYSA-N

INCHI

1S/C11H14O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3

Isómeros SMILES

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

Peso molecular

162.232

Reaxy-Rn

1906460

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906460&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: Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - 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

Objetivos asociados (no humanos)

Nannizzia gypsea (2039 Activities)

Explore this target

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

Microsporum canis (872 Activities)

Explore this target

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

Aspergillus flavus (8875 Activities)

Explore this target

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

Aspergillus niger (16508 Activities)

Explore this target

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

Saccharomyces cerevisiae (19171 Activities)

Explore this target

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

Aspergillus fumigatus (16427 Activities)

Explore this target

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

Cryptococcus neoformans (21258 Activities)

Explore this target

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

Candida albicans (78123 Activities)

Explore this target

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

Trichophyton rubrum (3646 Activities)

Explore this target

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

Epidermophyton floccosum (561 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.508 (lit.)
• Punto de ebullición (°C): 219-222 °C (lit.)
• Peso molecular: 162.230 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 162.104 Da
• Monoisotopic Mass: 162.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 158.000
• 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