Bicyclo[2.2.2]octane-1,4-diyldimethanol - ≥98% , CAS No.826-45-9

CAS: 826-45-9 Cat. No.: B590265 Peso molecular: 170.25

GRADE & PURITY ≥98%

Synonyms

[4-(HYDROXYMETHYL)BICYCLO[2.2.2]OCTAN-1-YL]METHANOL | 1,4-bis(hydroxymethyl)bicyclo[2.2.2.]octane | SY103165 | (Bicyclo[2.2.2]octane-1,4-diyl)dimethanol | [4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methanol | Bicyclo[2.2.2]octane-1,4-dimethanol | DS-4127

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

[4-(HYDROXYMETHYL)BICYCLO[2.2.2]OCTAN-1-YL]METHANOL | 1, 4-bis(hydroxymethyl)bicyclo[2.2.2.]octane | SY103165 | (Bicyclo[2.2.2]octane-1, 4-diyl)dimethanol | [4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methanol | Bicyclo[2.2.2]octane-1, 4-dimethanol | DS-4127

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CC2(CCC1(CC2)CO)CO
• IUPAC Name: [4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methanol
• InChIKey: DLBHMXBDKPROEG-UHFFFAOYSA-N
• INCHI: 1S/C10H18O2/c11-7-9-1-2-10(8-12,5-3-9)6-4-9/h11-12H,1-8H2
• Isómeros SMILES: C1CC2(CCC1(CC2)CO)CO
• CAS alternativo: 826-45-9
• Peso molecular: 170.25
• Reaxy-Rn: 1925750
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1925750&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Primary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
• 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: 170.250 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 170.131 Da
• Monoisotopic Mass: 170.131 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 132.000
• 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