5-Benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione , CAS No.3709-27-1

CAS: 3709-27-1 Cat. No.: B1312213 PubChem CID: 11075340

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(OC(=O)C(C(=O)O1)CC2=CC=CC=C2)C
• IUPAC Name: 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
• InChIKey: VOWHARGTWBHPKB-UHFFFAOYSA-N
• INCHI: 1S/C13H14O4/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
• Isomeric SMILES: CC1(OC(=O)C(C(=O)O1)CC2=CC=CC=C2)C
• PubChem CID: 11075340

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: Dicarboxylic acids and derivatives Benzene and substituted derivatives 1,3-dioxanes 1,3-dicarbonyl compounds Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Ketal - Benzenoid - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Meta-dioxane - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic 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

• Molecular Weight: 234.250 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 234.089 Da
• Monoisotopic Mass: 234.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 295.000
• 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