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

CAS: 826-45-9 Cat. No.: B590265 Molecular Weight: 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

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

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1CC2(CCC1(CC2)CO)CO
• Alternate CAS: 826-45-9
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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