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Heneicosafluoroundecanoic Acid - >97.0%(GC)(T), high purity , CAS No.2058-94-8
Basic Description
Synonyms
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosakis(fluoranyl)undecanoic acid | PFUnA | AKOS015852634 | Perfluoro-n-undecanoic acid | 1-isocyanato-2-methoxy-benzene | D78397 | Tox21_300606 | 1-methyl-6-oxopyridine-3-carboxamide | Eicosafluorondecan
Specifications & Purity
≥97%(GC)(T)
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
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.
Names and Identifiers
Pubchem Sid
504755154
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504755154
IUPAC Name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoic acid
INCHI
InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)
InChIKey
SIDINRCMMRKXGQ-UHFFFAOYSA-N
Smiles
C(=O)(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
Isomeric SMILES
C(=O)(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
WGK Germany
3
Molecular Weight
564.09
Reaxy-Rn
2318888
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2318888&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
235.4 °F
Flash Point(°C)
113 °C
Boil Point(°C)
160 °C
Melt Point(°C)
96-101 °C
Molecular Weight
564.090 g/mol
XLogP3
6.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
23
Rotatable Bond Count
9
Exact Mass
563.964 Da
Monoisotopic Mass
563.964 Da
Topological Polar Surface Area
37.300 Ų
Heavy Atom Count
34
Formal Charge
0
Complexity
789.000
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
Citations of This Product
1.
Huina Zhang, Shaowei Wang, Ya Chen, Jingjing Li, Yingna Zhai, Yunbing Tang, Huitao Li, Jianmin Sang, Hong Wang, Jieqiang Lv, Ren-shan Ge.
(2023)
Carbon chain length of perfluoroalkylated carboxylic acids determines inhibitory strength on gonadal 3β-hydroxysteroid dehydrogenases in humans, rats, and mice. TOXICOLOGY LETTERS,
389
(45).
2.
Xu-Qin Ran, Shu-Ting Xu, Hai-Long Qian, Xiu-Ping Yan.
(2023)
Irreversible fluorine covalent organic framework based probe nanoelectrospray ionization mass spectrometry for direct and rapid determination of perfluoroalkyl carboxylic acids. JOURNAL OF HAZARDOUS MATERIALS,
455
(131584).
3.
Xi Tan, Yan Shi, Chun-Feng Ma, Quan Chi, Yu-Hang Yang, Wen-Xiang Zhang, Hua-Ming Xiao, Xian Wang.
(2024)
Fluoro-functionalized plant biomass adsorbent: Preparation and application in extraction of trace perfluorinated compounds from environmental water samples. Journal of Environmental Sciences,
137
(703).
4.
Hong Yin, Ruya Chen, Haibo Wang, Cory Schwarz, Haotian Hu, Baoyou Shi, Yili Wang.
(2023)
Co-occurrence of phthalate esters and perfluoroalkyl substances affected bacterial community and pathogenic bacteria growth in rural drinking water distribution systems. SCIENCE OF THE TOTAL ENVIRONMENT,
856
(158943).
5.
Mengyuan Li, Pengfei Li, Yehong Han, Dandan Han, Hongyuan Yan.
(2022)
Rapid and inexpensive nylon-66-filter solid-phase extraction followed by gas chromatography tandem mass spectrometry for analyzing perfluorinated carboxylic acids in milk. JOURNAL OF CHROMATOGRAPHY A,
1677
(463288).
6.
Jun Wang, Yanyang Qu, Feiyan Gong, Jinpeng Shen, Long Zhang.
(2019)
A promising strategy to obtain high energy output and combustion properties by self-activation of nano-Al. COMBUSTION AND FLAME,
204
(220).
7.
Jinni Zhang, Songtao Li, Xiaojing Li, Canrong Chen, Wen Xie, Yanhui Zhong, Zian Lin, Zongwei Cai.
(2025)
Determination of perfluoroalkyl carboxylic acids in mice serum and tissue by dispersive solid-phase extraction based on fluorine-functionalized covalent organic frameworks coupled with UPLC-MS/MS. JOURNAL OF CHROMATOGRAPHY A,
1747
(465820).
8.
Huan Liu, Siyuan Di, Yunkang Liu, Zihan Li, Pin Chen, Shukui Zhu.
(2025)
Magnetic fluorinated mesoporous metal-organic frameworks for rapid derivatization-assisted GC–MS analysis of perfluoroalkyl carboxylic acids in harsh water environment. JOURNAL OF CHROMATOGRAPHY A,
1741
(465612).
9.
Yanke Lu, Hongyuan Yan, Pengfei Li, Yehong Han, Shigang Shen.
(2024)
Molecularly imprinted resin modified with ionic liquid for dispersive filter extraction and determination of perfluoroalkyl acids in eggs. FOOD CHEMISTRY,
453
(139677).
10.
Ting Liu, Chunfeng Ma, Zheng Hu, Yinghong Huang, Xian Wang.
(2024)
Novel pillar[n]arenes magnetic nanoparticles: Preparation and application in quantitative analysis of trace perfluorinated compounds from aqueous samples. ANALYTICA CHIMICA ACTA,
(343067).
11.
Chao Wen, Huan Chen, Yunbing Tang, Hang Lin, Congcong Xu, Yingfen Ying, Yang Zhu, Xinjun Miao, Ren-shan Ge, Chao Chen, Shangqin Chen.
(2024)
Per- and polyfluoroalkyl substances inhibit human and rat 17β-hydroxysteroid dehydrogenase 1: Quantitative structure-activity relationship and molecular docking analysis. ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,
273
(116173).
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11 Citations
D2425275