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Methyl Undecafluorohexanoate - >96.0%(GC), high purity , CAS No.424-18-0
Basic Description
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)
Shipped In
Normal
Taxonomic Classification
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.
Names and Identifiers
Pubchem Sid
504759144
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504759144
IUPAC Name
methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
INCHI
InChI=1S/C7H3F11O2/c1-20-2(19)3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h1H3
InChIKey
NJXMLQHJFDKLKL-UHFFFAOYSA-N
Smiles
COC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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