2-Acetyl-4-tert-butylcyclohexan-1-one - ≥95% , CAS No.19980-50-8

CAS: 19980-50-8 Cat. No.: A938897 Molecular Weight: 196.290 EC Number: EINECS243-450-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C1CC(CCC1=O)C(C)(C)C
• IUPAC Name: 2-acetyl-4-tert-butylcyclohexan-1-one
• InChIKey: JKKVIIBTROLMFL-UHFFFAOYSA-N
• INCHI: 1S/C12H20O2/c1-8(13)10-7-9(12(2,3)4)5-6-11(10)14/h9-10H,5-7H2,1-4H3
• Molecular Weight: 196.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Monocyclic monoterpenoids
• Alternative Parents: Beta-diketones Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Monocyclic monoterpenoid - 1,3-diketone - 1,3-dicarbonyl compound - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
• 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: 196.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 196.146 Da
• Monoisotopic Mass: 196.146 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 248.000
• 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