3-(1-Adamantyl)-2-hydroxy-5-methylbenzaldehyde - ≥98% , CAS No.231963-91-0

CAS: 231963-91-0 Cat. No.: A991917 Molecular Weight: 270.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=C1)C23CC4CC(C2)CC(C4)C3)O)C=O
• IUPAC Name: 3-(1-adamantyl)-2-hydroxy-5-methylbenzaldehyde
• InChIKey: OWOMHMMDYAHLEY-UHFFFAOYSA-N
• INCHI: 1S/C18H22O2/c1-11-2-15(10-19)17(20)16(3-11)18-7-12-4-13(8-18)6-14(5-12)9-18/h2-3,10,12-14,20H,4-9H2,1H3
• Molecular Weight: 270.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Cyclohexylphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cyclohexylphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexylphenols
• Alternative Parents: Hydroxybenzaldehydes Para cresols Benzoyl derivatives Toluenes Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Cyclohexylphenol - Hydroxybenzaldehyde - P-cresol - Benzoyl - Benzaldehyde - Aryl-aldehyde - Toluene - Phenol - Vinylogous acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexylphenols. These are compounds containing a cyclohexane lined to a phenol 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

Chemical and Physical Properties

• Molecular Weight: 270.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 270.162 Da
• Monoisotopic Mass: 270.162 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 361.000
• 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