Bicyclo[2.2.2]octane-2,5-dione - ≥95% , CAS No.57346-05-1

CAS: 57346-05-1 Cat. No.: B467338 Molecular Weight: 138.16 EC Number: 637-348-3

GRADE & PURITY ≥95%

Synonyms

SCHEMBL1710519 | bicyclo[2,2,2]octane-2,5-dione | BICYCLO[2.2.2]OCTANE-2,5-DIONE | Bicylco[2.2.2]octane-2,5-dione | EN300-1440229 | bicyclo(2.2.2)octane-2,5-dione | WMJKUNDVKHUCMV-UHFFFAOYSA- | DTXSID30544063 | WMJKUNDVKHUCMV-UHFFFAOYSA-N | BS-17143 | rac

Storage

Room temperature

Specifications

Synonyms

SCHEMBL1710519 | bicyclo[2, 2, 2]octane-2, 5-dione | BICYCLO[2.2.2]OCTANE-2, 5-DIONE | Bicylco[2.2.2]octane-2, 5-dione | EN300-1440229 | bicyclo(2.2.2)octane-2, 5-dione | WMJKUNDVKHUCMV-UHFFFAOYSA- | DTXSID30544063 | WMJKUNDVKHUCMV-UHFFFAOYSA-N | BS-17143 | rac

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2CC(=O)C1CC2=O
• IUPAC Name: bicyclo[2.2.2]octane-2,5-dione
• InChIKey: WMJKUNDVKHUCMV-UHFFFAOYSA-N
• INCHI: 1S/C8H10O2/c9-7-4-6-2-1-5(7)3-8(6)10/h5-6H,1-4H2
• Isomeric SMILES: C1CC2CC(=O)C1CC2=O
• WGK Germany: 3
• Molecular Weight: 138.16
• Reaxy-Rn: 2246670
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2246670&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• 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: 138.160 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 138.068 Da
• Monoisotopic Mass: 138.068 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 173.000
• 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