Methyl Undecafluorohexanoate - ≥96%(GC) , CAS No.424-18-0

CAS: 424-18-0 Cat. No.: M158801 Molecular Weight: 328.08 Beilstein Registry Number: 2(4)933 EC Number: 677-545-1

GRADE & PURITY ≥96%(GC)

Synonyms

Methyl perfluorohexanoate | 2,2,3,3,4,4,5,5,6,6,6-Undecafluoro- hexanoic acid methyl ester | BS-23645 | Methyl Undecafluorohexanoate | D91551 | Undecafluorohexanoic Acid Methyl Ester | methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate | 2,2,3,3,4,4,5,5,6

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Methyl perfluorohexanoate | 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6-Undecafluoro- hexanoic acid methyl ester | BS-23645 | Methyl Undecafluorohexanoate | D91551 | Undecafluorohexanoic Acid Methyl Ester | methyl 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6-undecafluorohexanoate | 2, 2, 3, 3, 4, 4, 5, 5, 6

Specifications & Purity

≥96%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 504759144
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759144
• Canonical Smiles: COC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• IUPAC Name: methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
• InChIKey: NJXMLQHJFDKLKL-UHFFFAOYSA-N
• INCHI: 1S/C7H3F11O2/c1-20-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H3
• Isomeric SMILES: COC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• Molecular Weight: 328.08
• Beilstein: 2(4)933
• Reaxy-Rn: 1806329
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1806329&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Alkyl fluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Alkyl fluorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Perfluoroalkyl carboxylic acid and derivatives
• Alternative Parents: Fatty acid esters Methyl esters Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluoroalkyl carboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organofluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine 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

Chemical and Physical Properties

• Solubility: Insoluble in water
• Refractive Index: 1.3
• Flash Point(°C): 21 °C
• Boil Point(°C): 122°C(lit.)
• Molecular Weight: 328.080 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 5
• Exact Mass: 327.996 Da
• Monoisotopic Mass: 327.996 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 383.000
• 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