Bicyclo(2.2.1)heptane-2,2-dimethanol - ≥97% , CAS No.15449-66-8

CAS: 15449-66-8 Cat. No.: B1349284 Número EC: 239-467-2 PubChem CID: 85846

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1CC2CC1CC2(CO)CO
• IUPAC Name: [2-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol
• InChIKey: RGXKKPWZFFCHNE-UHFFFAOYSA-N
• INCHI: 1S/C9H16O2/c10-5-9(6-11)4-7-1-2-8(9)3-7/h7-8,10-11H,1-6H2
• Isómeros SMILES: C1CC2CC1CC2(CO)CO
• CAS alternativo: 15449-66-8
• PubChem CID: 85846

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bicyclic monoterpenoid - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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

Propiedades químicas y físicas

• Peso molecular: 156.220 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 156.115 Da
• Monoisotopic Mass: 156.115 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 152.000
• 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