2,6-Dimethylphenol - analytical standard , CAS No.576-26-1

CAS: 576-26-1 Cat. No.: D104340 Molecular Weight: 122.17 Beilstein Registry Number: 6485 EC Number: 209-400-1

GRADE & PURITY Analytical standard

Synonyms

J-525163 | NCGC00091680-01 | 2,6-Xylenol, 8CI | NCGC00091680-03 | Vic-m-xylenol | Z104473832 | 2,6-Dimethylphenol,(S) | A806014 | Q-200216 | 2,6-Dimethylphenol 100 microg/mL in Methanol | UNII-I8N0RO87OV | 2,6 Dimethylphenol | 2,6-DIMETHYLPHENOL | 2,6-di-

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

J-525163 | NCGC00091680-01 | 2, 6-Xylenol, 8CI | NCGC00091680-03 | Vic-m-xylenol | Z104473832 | 2, 6-Dimethylphenol, (S) | A806014 | Q-200216 | 2, 6-Dimethylphenol 100 microg/mL in Methanol | UNII-I8N0RO87OV | 2, 6 Dimethylphenol | 2, 6-DIMETHYLPHENOL | 2, 6-di-

Specifications & Purity

analytical standard

Storage

Protected from light, Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 504752105
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752105
• Canonical Smiles: CC1=C(C(=CC=C1)C)O
• IUPAC Name: 2,6-dimethylphenol
• InChIKey: NXXYKOUNUYWIHA-UHFFFAOYSA-N
• INCHI: 1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
• Isomeric SMILES: CC1=C(C(=CC=C1)C)O
• UN Number: 2261
• Packing Group: II
• Molecular Weight: 122.17
• Beilstein: 6485
• Reaxy-Rn: 1446677
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1446677&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Ortho cresols
• Alternative Parents: m-Xylenes 1-hydroxy-4-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-xylene - Xylene - O-cresol - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
• 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)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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Associated Targets(non-human)

Aspergillus niger (16508 Activities)

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Xenopus laevis (337 Activities)

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Mus musculus (284745 Activities)

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L1210 (27553 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in aqueous solutions of hot water, alcohol, ether, chloroform, benzene, and sodium hydroxide.
• Sensitivity: Light sensitive.
• Flash Point(°F): 186.8 °F
• Flash Point(°C): 73℃
• Boil Point(°C): 203°C
• Melt Point(°C): 43-48℃
• Molecular Weight: 122.160 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 122.073 Da
• Monoisotopic Mass: 122.073 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 80.600
• 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

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