1,4-Dioxepan-6-one - ≥97% , CAS No.28544-93-6

CAS: 28544-93-6 Cat. No.: D1049096 Molecular Weight: 116.110 EC Number: 848-605-6

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCC(=O)CO1
• IUPAC Name: 1,4-dioxepan-6-one
• InChIKey: ZBEJPWPZAMESBJ-UHFFFAOYSA-N
• INCHI: 1S/C5H8O3/c6-5-3-7-1-2-8-4-5/h1-4H2
• Molecular Weight: 116.110

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxepanes
      • Subclass 1,4-dioxepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxepanes
• Subclass: 1,4-dioxepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dioxepanes
• Alternative Parents: Cyclic ketones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4-dioxepane - Cyclic ketone - Ketone - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively.
• 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: 116.110 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 116.047 Da
• Monoisotopic Mass: 116.047 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 79.700
• 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