3,6-Dihydroxybenzonorbornane [Antioxidant] - ≥98%(HPLC) , CAS No.16144-91-5

CAS: 16144-91-5 Cat. No.: D156003 Molecular Weight: 176.22

GRADE & PURITY ≥98%(HPLC)

Synonyms

3,6-Dihydroxybenzonorbornane | AS-69041 | FT-0614759 | TRICYCLO[6.2.1.0(2),?]UNDECA-2(7),3,5-TRIENE-3,6-DIOL | 3,6-DIHYDROXYBENZONORBORNENE | 3,6-Dihydroxybenzonorbornane, >/=98% | 1,4-Methanonaphthalene-5,8-diol,1,2,3,4-tetrahydro- | 1,2,3,4-tetrahydro-1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 6-Dihydroxybenzonorbornane | AS-69041 | FT-0614759 | TRICYCLO[6.2.1.0(2), ?]UNDECA-2(7), 3, 5-TRIENE-3, 6-DIOL | 3, 6-DIHYDROXYBENZONORBORNENE | 3, 6-Dihydroxybenzonorbornane, >/=98% | 1, 4-Methanonaphthalene-5, 8-diol, 1, 2, 3, 4-tetrahydro- | 1, 2, 3, 4-tetrahydro-1

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CC2CC1C3=C(C=CC(=C23)O)O
• IUPAC Name: tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3,6-diol
• InChIKey: JYHNNCBQCSLFQM-UHFFFAOYSA-N
• INCHI: 1S/C11H12O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h3-4,6-7,12-13H,1-2,5H2
• Isomeric SMILES: C1CC2CC1C3=C(C=CC(=C23)O)O
• Molecular Weight: 176.22
• Reaxy-Rn: 1876803
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1876803&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Indanes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - Indane - 1-hydroxy-2-unsubstituted benzenoid - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 180 °C
• Molecular Weight: 176.210 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 176.084 Da
• Monoisotopic Mass: 176.084 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 194.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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. Jing Wang, Haijun Bi, Mengru Li, Hui Wang, Manman Xue, Jieyao Yu, Chi-Tang Ho, Liang Zhang, Qinglin Zhuo, Jiadao Jiang, Xiaochun Wan, Xiaoting Zhai.  (2023)  Contribution of theanine to the temperature-induced changes in aroma profile of Wuyi rock tea.  FOOD RESEARCH INTERNATIONAL,      [PMID:37254434] [10.1016/j.foodres.2023.112860]