2,6-Dimethylcyclohexanone (mixture of isomers) - ≥98%(GC) , CAS No.2816-57-1

CAS: 2816-57-1 Cat. No.: D154369 Molecular Weight: 126.2 EC Number: 220-570-6

GRADE & PURITY ≥98%(GC)

Synonyms

SY048427 | AKOS000120707 | MFCD00001637 | NSC5291 | NSC-5291 | EINECS 220-570-6 | D1280 | Cyclohexanone, 2,6-dimethyl- | 2,6-dimethyl cyclohexanone | 2,6-Dimethylcyclohexanone cis + trans | 2,6-DIMETHYLCYCLOHEXANONE | 2,6-dimethyl-cyclohexanone | 2,6-Dime

Storage

Room temperature

Shipped In

Normal

Overview

2,6-Dimethylcyclohexanone, mixture of isomers is a clear, light yellow liquid. The adsorption of traces of 2,6-dimethylcyclohexanone, a volatile organic compound, from liquid toluene was studied. cis- and trans-isomers of 2,6-Dimethylcyclohexanonereacts with hydroxylamine hydrochloride and potassium hydroxide in methanol solution gives cis- and trans-dimethylcyclohexanone oxime .
2,6-Dimethylcyclohexanone was used in tetraoxane synthesis and in evaluation of their anti-malarial activity.

Specifications

Synonyms

SY048427 | AKOS000120707 | MFCD00001637 | NSC5291 | NSC-5291 | EINECS 220-570-6 | D1280 | Cyclohexanone, 2, 6-dimethyl- | 2, 6-dimethyl cyclohexanone | 2, 6-Dimethylcyclohexanone cis + trans | 2, 6-DIMETHYLCYCLOHEXANONE | 2, 6-dimethyl-cyclohexanone | 2, 6-Dime

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488182412
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182412
• Canonical Smiles: CC1CCCC(C1=O)C
• IUPAC Name: 2,6-dimethylcyclohexan-1-one
• InChIKey: AILVYPLQKCQNJC-UHFFFAOYSA-N
• INCHI: 1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3
• Isomeric SMILES: CC1CCCC(C1=O)C
• WGK Germany: 3
• UN Number: 1224
• Packing Group: III
• Molecular Weight: 126.2
• Reaxy-Rn: 1099000
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099000&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• 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

• Refractive Index: 1.447
• Flash Point(°F): 123.8 °F
• Flash Point(°C): 51°C(lit.)
• Boil Point(°C): 174-176 °C (lit.)
• Molecular Weight: 126.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 126.104 Da
• Monoisotopic Mass: 126.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 106.000
• 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