Undecafluorohexanoic acid - ≥98% , CAS No.307-24-4

CAS: 307-24-4 Cat. No.: U101149 Formula: C₆HF₁₁O₂ Molecular Weight: 314.05 Beilstein Registry Number: 1805852 EC Number: 206-196-6 PubChem CID: 67542

GRADE & PURITY ≥98%

Synonyms

PFHA | Perfluoro-n-hexanoic acid | NSC5213 | NSC-5213 | PERFLUORO-1-PENTANECARBOXYLIC ACID | ZP34Q2220R | NCGC00164452-02 | Perfluorohexanoic acid (PFHXA) | UNDECAFLUOROCAPROIC ACID | Undecafluorohexanoic Acid High Grade | Undecafluorohexanoicacid | NCGC0

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

Usually used as mobile phase for LC-MS analysis of highly polar sulfonium pseudo-sugar constituents neosalacinol and neokotalanol, potential α-glucosidase inhibitors isolated from ayurvedic traditional medicine Salacia species.

Specifications

Synonyms

PFHA | Perfluoro-n-hexanoic acid | NSC5213 | NSC-5213 | PERFLUORO-1-PENTANECARBOXYLIC ACID | ZP34Q2220R | NCGC00164452-02 | Perfluorohexanoic acid (PFHXA) | UNDECAFLUOROCAPROIC ACID | Undecafluorohexanoic Acid High Grade | Undecafluorohexanoicacid | NCGC0

Specifications & Purity

≥98%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

508812458

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508812458

Canonical Smiles

C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O

IUPAC Name

2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoic acid

InChIKey

PXUULQAPEKKVAH-UHFFFAOYSA-N

INCHI

1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)

Isomeric SMILES

C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O

WGK Germany

3

PubChem CID

67542

UN Number

3265

Molecular Weight

314.05

Beilstein

1805852

Reaxy-Rn

1805852

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: Medium-chain fatty acids Halogenated fatty acids Alpha-halocarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluoroalkyl carboxylic acid or derivatives - Medium-chain fatty acid - Halogenated fatty acid - Fatty acyl - Fatty acid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organofluoride - Organooxygen compound - 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: fluoroalkanoic acid

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water
• Sensitivity: Hygroscopic,Light sensitive.
• x_refractive_index: 1.301
• x_boil_point_char: 157°C
• x_melt_point_char: 14°C
• Molecular Weight: 314.050 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 4
• Exact Mass: 313.98 Da
• Monoisotopic Mass: 313.98 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 368.000
• 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