Methyl 2-fluorohexadecanoate , CAS No.137676-82-5

CAS: 137676-82-5 Cat. No.: M927345 Summenformel: C₁₇H₃₃FO₂ Molekulargewicht: 288.44 PubChem CID: 292483

Storage

Store at -20°C

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Specifications

Storage

Store at -20°C

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Namen und Kennungen

• Kanonisches Lächeln: CCCCCCCCCCCCCCC(C(=O)OC)F
• IUPAC Name: methyl 2-fluorohexadecanoate
• InChIKey: RTABFVHVABARDD-UHFFFAOYSA-N
• INCHI: 1S/C17H33FO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(19)20-2/h16H,3-15H2,1-2H3
• Isomere SMILES: CCCCCCCCCCCCCCC(C(=O)OC)F
• PubChem CID: 292483
• Molekulargewicht: 288.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Methyl esters Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Alkyl fluoride - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 288.400 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 15
• Exact Mass: 288.246 Da
• Monoisotopic Mass: 288.246 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 219.000
• 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