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

CAS: 938-16-9 Cat. No.: D472676 분자식: C₁₁H₁₄O 분자량: 162.232 EC 번호: 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

개요

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

동의어

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

사양 및 순도

≥97%

보관 조건

Room temperature

순수함

≥97%

이름과 식별자

Pubchem Sid

488184518

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

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

분자량

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
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

관련 대상(비인간)

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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작용 메커니즘

화학 및 물리적 특성

• 굴절률: 1.508 (lit.)
• 끓는점(°C): 219-222 °C (lit.)
• 분자량: 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