2，2-DIMETHOXY-PROPANE-1，3-DIOL - ≥98% , CAS No.153214-82-5

CAS: 153214-82-5 Cat. No.: D725587 Fórmula: C₅H₁₂O₄ Peso molecular: 136.14 PubChem CID: 11126310

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: COC(CO)(CO)OC
• IUPAC Name: 2,2-dimethoxypropane-1,3-diol
• InChIKey: HYRZFKCRTXTLLZ-UHFFFAOYSA-N
• INCHI: 1S/C5H12O4/c1-8-5(3-6,4-7)9-2/h6-7H,3-4H2,1-2H3
• SMILES isoméricas: COC(CO)(CO)OC
• PubChem CID: 11126310
• Peso molecular: 136.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: Glycerolipids Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketal - Glycerolipid - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 136.150 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 136.074 Da
• Monoisotopic Mass: 136.074 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 63.400
• 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