1，3-Dioxepan-2-one - ≥95% , CAS No.4427-94-5

CAS: 4427-94-5 Cat. No.: D768729 Molecular Weight: 116.1152

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCOC(=O)OC1
• InChIKey: VKSWWACDZPRJAP-UHFFFAOYSA-N
• INCHI: 1S/C5H8O3/c6-5-7-3-1-2-4-8-5/h1-4H2
• Isomeric SMILES: C1CCOC(=O)OC1
• Molecular Weight: 116.1152

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxepanes
      • Subclass 1,3-dioxepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxepanes
• Subclass: 1,3-dioxepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxepanes
• Alternative Parents: Carbonic acid diesters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-dioxepane - Carbonic acid diester - Carbonic acid derivative - Oxacycle - 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 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, 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

• Boil Point(°C): 261.3±9.0°C(Predicted)
• Melt Point(°C): 55-60 °C
• Molecular Weight: 116.110 g/mol
• XLogP3: 1.000
• 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