4,6-Di-tert-butylbenzene-1,2,3-triol , CAS No.3934-77-8

CAS: 3934-77-8 Cat. No.: D170100 Molecular Weight: 238.32 EC Number: 682-399-7

Synonyms

Oprea1_556139 | 4,6-di-tert-butylbenzene-1,2,3-triol | 4,6-ditert-butylbenzene-1,2,3-triol | 4,6-di-tert-Butylpyrogallol | SCHEMBL20657093 | Oprea1_585502 | 4,6-Di-t-butylpyrogallol | NRVDOWRFIAEMPS-UHFFFAOYSA-N | MFCD00043703 | FT-0617277 | DTXSID4019255

Storage

Room temperature

Shipped In

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Specifications

Synonyms

Oprea1_556139 | 4, 6-di-tert-butylbenzene-1, 2, 3-triol | 4, 6-ditert-butylbenzene-1, 2, 3-triol | 4, 6-di-tert-Butylpyrogallol | SCHEMBL20657093 | Oprea1_585502 | 4, 6-Di-t-butylpyrogallol | NRVDOWRFIAEMPS-UHFFFAOYSA-N | MFCD00043703 | FT-0617277 | DTXSID4019255

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC(=C(C(=C1O)O)O)C(C)(C)C
• IUPAC Name: 4,6-ditert-butylbenzene-1,2,3-triol
• InChIKey: NRVDOWRFIAEMPS-UHFFFAOYSA-N
• INCHI: 1S/C14H22O3/c1-13(2,3)8-7-9(14(4,5)6)11(16)12(17)10(8)15/h7,15-17H,1-6H3
• Isomeric SMILES: CC(C)(C)C1=CC(=C(C(=C1O)O)O)C(C)(C)C
• Molecular Weight: 238.32
• Reaxy-Rn: 2372433
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2372433&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenetriols and derivatives
        • Level5 Pyrogallols and derivatives
          • Level6 5-unsubstituted pyrrogallols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenetriols and derivatives
• Intermediate Tree Nodes: Pyrogallols and derivatives
• Direct Parent: 5-unsubstituted pyrrogallols
• Alternative Parents: Phenylpropanes 1-hydroxy-4-unsubstituted benzenoids Polyols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 5-unsubstituted pyrrogallol - Phenylpropane - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Polyol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 5-unsubstituted pyrrogallols. These are pyrrogallols that are unsubstituted at th5-position of the benzene ring.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 238.320 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 238.157 Da
• Monoisotopic Mass: 238.157 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 236.000
• 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