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

CAS: 938-16-9 Cat. No.: D472676 Molecular Weight: 162.232 EC Number: 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

Overview

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

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

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488184518
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184518
• Canonical Smiles: 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
• Isomeric SMILES: CC(C)(C)C(=O)C1=CC=CC=C1
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(non-human)

Nannizzia gypsea (2039 Activities)

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Microsporum canis (872 Activities)

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Aspergillus flavus (8875 Activities)

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Aspergillus niger (16508 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Aspergillus fumigatus (16427 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Trichophyton rubrum (3646 Activities)

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Epidermophyton floccosum (561 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.508 (lit.)
• Boil Point(°C): 219-222 °C (lit.)
• Molecular Weight: 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