5,5-Dimethyl-1,3-dioxane - ≥98% , CAS No.872-98-0

CAS: 872-98-0 Cat. No.: D735665 Summenformel: C₆H₁₂O₂ Molekulargewicht: 116.16 EG-Nummer: 212-834-4 PubChem CID: 70109

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Protected from light,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC1(COCOC1)C
• IUPAC Name: 5,5-dimethyl-1,3-dioxane
• InChIKey: QDCJIPFNVBDLRH-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c1-6(2)3-7-5-8-4-6/h3-5H2,1-2H3
• Isomere SMILES: CC1(COCOC1)C
• PubChem CID: 70109
• Molekulargewicht: 116.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Dioxanes
      • Subclass 1,3-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Dioxanes
• Subclass: 1,3-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxanes
• Alternative Parents: Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Meta-dioxane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
• 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

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 124-126°C
• Molekulargewicht: 116.160 g/mol
• XLogP3: 1.000
• 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: 70.600
• 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