2′,6′-Dihydroxyacetophenone - ≥99% , CAS No.699-83-2

CAS: 699-83-2 Cat. No.: D113511 Molecular Weight: 152.15 Beilstein Registry Number: 1366061 EC Number: 211-833-6

GRADE & PURITY ≥99%

Synonyms

88BO51G3Y2 | A836723 | NSC615 | NSC-615 | .gamma.-Resacetophenone | 1-(2,6-Dihydroxyphenyl)ethanone | 1-(2,6-dihydroxy-phenyl)-ethanone | 2`,6`-Dihydroxyacetophenone | 2-Acetyl-1,3-Benzenediol | 2'',6''-dihydroxyacetophenone | 2',6'-Dihydroxyacetophenone

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

88BO51G3Y2 | A836723 | NSC615 | NSC-615 | .gamma.-Resacetophenone | 1-(2, 6-Dihydroxyphenyl)ethanone | 1-(2, 6-dihydroxy-phenyl)-ethanone | 2`, 6`-Dihydroxyacetophenone | 2-Acetyl-1, 3-Benzenediol | 2'', 6''-dihydroxyacetophenone | 2', 6'-Dihydroxyacetophenone

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488184385
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184385
• Canonical Smiles: CC(=O)C1=C(C=CC=C1O)O
• IUPAC Name: 1-(2,6-dihydroxyphenyl)ethanone
• InChIKey: YPTJKHVBDCRKNF-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
• Isomeric SMILES: CC(=O)C1=C(C=CC=C1O)O
• WGK Germany: 3
• Molecular Weight: 152.15
• Beilstein: 1366061
• Reaxy-Rn: 1366061
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1366061&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: Acetophenones Resorcinols Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Resorcinol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - 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(Human)

TYR Tclin Tyrosinase (717 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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SLC28A3 Tchem Solute carrier family 28 member 3 (29 Activities)

Discover Target: SLC28A3

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Associated Targets(non-human)

Enterococcus durans (113 Activities)

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Staphylococcus aureus (210822 Activities)

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Bacillus subtilis (32866 Activities)

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Candida albicans (78123 Activities)

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Rattus norvegicus (775804 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 155-156°C
• Molecular Weight: 152.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 145.000
• 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

References

1. Huihui Chen, Yunhui Sun, Chuanjian Zhou, Duxia Cao, Zhiqiang Liu, Lin Ma.  (2013)  Three hydroxy aurone compounds as chemosensors for cyanide anions.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:23973584] [10.1016/j.saa.2013.07.041]