2-Methyl-1,3-dioxepane - ≥95% , CAS No.4469-25-4

CAS: 4469-25-4 Cat. No.: M1352620 Numéro CE: 879-782-8 PubChem CID: 307132

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CC1OCCCCO1
• IUPAC Name: 2-methyl-1,3-dioxepane
• InChIKey: ANLROAHEORYNKS-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c1-6-7-4-2-3-5-8-6/h6H,2-5H2,1H3
• Isomères SMILES: CC1OCCCCO1
• CAS alternatif: 4469-25-4
• PubChem CID: 307132
• Numéro NSC: 204897

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Dioxepanes
• Subclass: 1,3-dioxepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxepanes
• Alternative Parents: Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-dioxepane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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

Propriétés chimiques et physiques

• Poids moléculaire: 116.160 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 55.500
• 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