Tert-butyl 2,3-dihydroxypropanoate - ≥98% , CAS No.235090-36-5

CAS: 235090-36-5 Cat. No.: T930878 Peso molecular: 162.18 PubChem CID: 22035660

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)C(CO)O
• IUPAC Name: tert-butyl 2,3-dihydroxypropanoate
• InChIKey: MDLFVEOKOSRWLS-UHFFFAOYSA-N
• INCHI: 1S/C7H14O4/c1-7(2,3)11-6(10)5(9)4-8/h5,8-9H,4H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)C(CO)O
• PubChem CID: 22035660
• Peso molecular: 162.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Sugar acids and derivatives
• Alternative Parents: Beta hydroxy acids and derivatives Monosaccharides Secondary alcohols Carboxylic acid esters 1,2-diols Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Sugar acid - Glyceric_acid - Monosaccharide - Hydroxy acid - 1,2-diol - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
• 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

Propiedades químicas y físicas

• Peso molecular: 162.180 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 162.089 Da
• Monoisotopic Mass: 162.089 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1