Bicyclohexane-4,4'-dione Monoethylene Ketal - ≥98%(GC) , CAS No.56309-94-5

CAS: 56309-94-5 Cat. No.: B124317 Molecular Weight: 238.33 Beilstein Registry Number: 1243868 EC Number: 423-860-2

GRADE & PURITY ≥98%(GC)

Synonyms

AS-67312 | HMS1672N02 | SCHEMBL422994 | bicyclohexane-4,4'-dione monoethyleneacetal | ZNWLFTSPNBLXGL-UHFFFAOYSA-N | Ketoketal | J-521620 | B3405 | Ketoketal(bicyclohexane-4,4 -dione monoethyl) | Oprea1_121109 | Dicyclohexane-4,4'-dione monoethylene ketal

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-67312 | HMS1672N02 | SCHEMBL422994 | bicyclohexane-4, 4'-dione monoethyleneacetal | ZNWLFTSPNBLXGL-UHFFFAOYSA-N | Ketoketal | J-521620 | B3405 | Ketoketal(bicyclohexane-4, 4 -dione monoethyl) | Oprea1_121109 | Dicyclohexane-4, 4'-dione monoethylene ketal

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488191496
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191496
• Canonical Smiles: C1CC(=O)CCC1C2CCC3(CC2)OCCO3
• IUPAC Name: 4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one
• InChIKey: ZNWLFTSPNBLXGL-UHFFFAOYSA-N
• INCHI: 1S/C14H22O3/c15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h11-12H,1-10H2
• Isomeric SMILES: C1CC(=O)CCC1C2CCC3(CC2)OCCO3
• Molecular Weight: 238.33
• Beilstein: 1243868
• Reaxy-Rn: 1243868
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1243868&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: 1,3-dioxolanes Cyclic ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Ketal - Meta-dioxolane - Cyclic ketone - Ketone - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• 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

• Solubility: Soluble in Methanol
• Sensitivity: Moisture Sensitive
• Melt Point(°C): 102°C
• Molecular Weight: 238.320 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 238.157 Da
• Monoisotopic Mass: 238.157 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 274.000
• 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