3,3-Dimethoxypropanoic acid - ≥97% , CAS No.6191-98-6

CAS: 6191-98-6 Cat. No.: D710689 Fórmula: C₅H₁₀O₄ Peso molecular: 134.13 PubChem CID: 10374504

GRADE & PURITY ≥97%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature,Argon charged

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: COC(CC(=O)O)OC
• IUPAC Name: 3,3-dimethoxypropanoic acid
• InChIKey: TYMBNRMIBWOQGH-UHFFFAOYSA-N
• INCHI: 1S/C5H10O4/c1-8-5(9-2)3-4(6)7/h5H,3H2,1-2H3,(H,6,7)
• SMILES isoméricas: COC(CC(=O)O)OC
• CAS alternativo: 6191-98-6
• PubChem CID: 10374504
• Peso molecular: 134.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Carboxylic acid - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• 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: 134.130 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 134.058 Da
• Monoisotopic Mass: 134.058 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 87.000
• 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