2H,2H,3H,3H-Heptadecafluoroundecanoic Acid - ≥95% , CAS No.34598-33-9

CAS: 34598-33-9 Cat. No.: H157297 Molecular Weight: 492.13 EC Number: 252-108-4

GRADE & PURITY ≥95%

Synonyms

J-019672 | 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoic acid; 2H,2H,3H,3H-Perfluoroundecanoic acid; 3-Perfluorooctylpropionic acid; Heptadecafluoroundecanoic acid; PFC | DTXSID50188165 | 8:3 Fluorotelomer carboxylic acid | 4,4,5,5,6,6,

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

J-019672 | 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11-Heptadecafluoroundecanoic acid; 2H, 2H, 3H, 3H-Perfluoroundecanoic acid; 3-Perfluorooctylpropionic acid; Heptadecafluoroundecanoic acid; PFC | DTXSID50188165 | 8:3 Fluorotelomer carboxylic acid | 4, 4, 5, 5, 6, 6,

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193862
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193862
• Canonical Smiles: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
• IUPAC Name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoic acid
• InChIKey: JZRCRCFPVAXHHQ-UHFFFAOYSA-N
• INCHI: 1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30)
• Isomeric SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
• WGK Germany: 3
• Molecular Weight: 492.13
• Reaxy-Rn: 2315473
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2315473&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Halogenated fatty 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 - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 93-97°C
• Molecular Weight: 492.130 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 9
• Exact Mass: 492.002 Da
• Monoisotopic Mass: 492.002 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 647.000
• 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