2,2-difluorohexanoic Acid - ≥95% , CAS No.175286-61-0

CAS: 175286-61-0 Cat. No.: D1070764 Formula: C₆H₁₀F₂O₂ Peso molecolare: 152.14 Numero EC: 988-122-9 PubChem CID: 10725529

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CCCCC(C(=O)O)(F)F
• IUPAC Name: 2,2-difluorohexanoic acid
• InChIKey: PKXVNCYLUCOREQ-UHFFFAOYSA-N
• INCHI: 1S/C6H10F2O2/c1-2-3-4-6(7,8)5(9)10/h2-4H2,1H3,(H,9,10)
• Isomeri SMILES: CCCCC(C(=O)O)(F)F
• PubChem CID: 10725529
• Peso molecolare: 152.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Halogenated fatty acids Alpha-halocarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Halogenated fatty acid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Alkyl fluoride - Alkyl halide - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 152.140 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 152.065 Da
• Monoisotopic Mass: 152.065 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 123.000
• 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