Ethyl 3-hydroxy-2-methyl-4,4,4-trifluorobutyrate , CAS No.91600-33-8

CAS: 91600-33-8 Cat. No.: E1070658 Molecular Weight: 200.16 EC Number: 670-546-8 PubChem CID: 533787

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C)C(C(F)(F)F)O
• IUPAC Name: ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
• InChIKey: MFRIOKNLYRUYHP-UHFFFAOYSA-N
• INCHI: 1S/C7H11F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4-5,11H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(C)C(C(F)(F)F)O
• PubChem CID: 533787
• Molecular Weight: 200.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Fatty acid esters Secondary alcohols Fluorohydrins Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Fluorohydrin - Halohydrin - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Alkyl fluoride - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organofluoride - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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

Chemical and Physical Properties

• Boil Point(°C): 180-184
• Molecular Weight: 200.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 200.066 Da
• Monoisotopic Mass: 200.066 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 178.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1