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

CAS: 938-16-9 Cat. No.: D472676 Summenformel: C₁₁H₁₄O Molekulargewicht: 162.232 EG-Nummer: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488184518

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere SMILES

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

Molekulargewicht

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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.508 (lit.)
• Siedepunkt (°C): 219-222 °C (lit.)
• Molekulargewicht: 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