5,5-Dimethyl-1,3-cyclohexanedione - ≥96% , CAS No.126-81-8

CAS: 126-81-8 Cat. No.: D105612 Molecular Weight: 140.18 Beilstein Registry Number: 7559 EC Number: 204-804-4

GRADE & PURITY ≥96%

Synonyms

5,5-Dimethyl-1,3-cyclohexanedione, 95% | NSC43759 | NSC-43759 | Cyclomethone | 1,1-Dimethyl-3,5-diketocyclohexane | NSC-14984 | NSC 14984 | A805613 | D0701 | FT-0625018 | 5,3-dione | AM10627 | Q418261 | D70508 | 5,5-Dimethyl-1,3-dihydroresorcinol | AS-145

Storage

Room temperature

Shipped In

Normal

Overview

5,5-Dimethyl-1,3-cyclohexanedione has been used in the synthesis of fused 3-methylfurans via furannulation.
Used in the synthesis of fused 3-methylfurans via furannulation.

Specifications

Synonyms

5, 5-Dimethyl-1, 3-cyclohexanedione, 95% | NSC43759 | NSC-43759 | Cyclomethone | 1, 1-Dimethyl-3, 5-diketocyclohexane | NSC-14984 | NSC 14984 | A805613 | D0701 | FT-0625018 | 5, 3-dione | AM10627 | Q418261 | D70508 | 5, 5-Dimethyl-1, 3-dihydroresorcinol | AS-145

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488183168
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183168
• Canonical Smiles: CC1(CC(=O)CC(=O)C1)C
• IUPAC Name: 5,5-dimethylcyclohexane-1,3-dione
• InChIKey: BADXJIPKFRBFOT-UHFFFAOYSA-N
• INCHI: 1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
• Isomeric SMILES: CC1(CC(=O)CC(=O)C1)C
• WGK Germany: 2
• RTECS: GV0345000
• Molecular Weight: 140.18
• Beilstein: 7559
• Reaxy-Rn: 471489
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471489&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: 1,3-dicarbonyl compounds
• Direct Parent: Beta-diketones
• Alternative Parents: Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: 1,3-diketone - Cyclic ketone - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
• 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,Benzene,Chloroform,Ethanol
• Sensitivity: Light and Heat Sensitive
• Melt Point(°C): 146-148°C
• Molecular Weight: 140.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 140.084 Da
• Monoisotopic Mass: 140.084 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 162.000
• 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

References

1. Xuanyu Zhang, Zongjiang Yu, Jihua Ma, Yu Liu, Huibin Zou, Chao Xu, Mo Xian.  (2025)  Green preparation of ultra-high molecular weight narrow-distribution polystyrene by enzymatic synthesis.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2025.114441]