5-(5,5-Dimethyl-1,3-dioxan-2-YL)-3'-trifluoromethylvalerophenone , CAS No.898786-69-1

CAS: 898786-69-1 Cat. No.: D1278240 Molecular Weight: 344.374 PubChem CID: 24727854

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(COC(OC1)CCCCC(=O)C2=CC(=CC=C2)C(F)(F)F)C
• IUPAC Name: 5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-[3-(trifluoromethyl)phenyl]pentan-1-one
• InChIKey: QKVDLOTUTSFJSW-UHFFFAOYSA-N
• INCHI: 1S/C18H23F3O3/c1-17(2)11-23-16(24-12-17)9-4-3-8-15(22)13-6-5-7-14(10-13)18(19,20)21/h5-7,10,16H,3-4,8-9,11-12H2,1-2H3
• Isomeric SMILES: CC1(COC(OC1)CCCCC(=O)C2=CC(=CC=C2)C(F)(F)F)C
• PubChem CID: 24727854
• Molecular Weight: 344.374

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Trifluoromethylbenzenes Benzoyl derivatives Aryl alkyl ketones 1,3-dioxanes Oxacyclic compounds Acetals Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Trifluoromethylbenzene - Aryl alkyl ketone - Benzoyl - Meta-dioxane - Benzenoid - Monocyclic benzene moiety - Acetal - Oxacycle - Organoheterocyclic compound - Organic oxide - Organohalogen compound - Organofluoride - Alkyl halide - Alkyl fluoride - Aldehyde - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 344.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 344.16 Da
• Monoisotopic Mass: 344.16 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 410.000
• 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