Tridecafluoroheptanoic Acid High Grade [Ion-Pair Reagent for LC-MS] - ≥98%(T) , CAS No.375-85-9

CAS: 375-85-9 Cat. No.: T162329 Molecular Weight: 364.06 Beilstein Registry Number: 1808210 EC Number: 206-798-9 PubChem CID: 67818

GRADE & PURITY ≥98%(T)

Synonyms

Perfluoroheptanoic Acid High Grade | PFHpA | AKOS000274171 | FT-0632060 | C6F13COOH | C7HF13O2 | NCGC00254530-01 | 4EI | Heptanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro- | Perfluoroheptanoicacid | EN300-1704061 | Heptanoic acid, tridecafluoro- | T

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Perfluoroheptanoic Acid High Grade | PFHpA | AKOS000274171 | FT-0632060 | C6F13COOH | C7HF13O2 | NCGC00254530-01 | 4EI | Heptanoic acid, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7-tridecafluoro- | Perfluoroheptanoicacid | EN300-1704061 | Heptanoic acid, tridecafluoro- | T

Specifications & Purity

≥98%(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
• InChIKey: ZWBAMYVPMDSJGQ-UHFFFAOYSA-N
• INCHI: 1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
• Isomeric SMILES: C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• WGK Germany: 3
• PubChem CID: 67818
• UN Number: 3261
• Packing Group: III
• Molecular Weight: 364.06
• Beilstein: 1808210
• Reaxy-Rn: 1808210

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

• Sensitivity: light sensitive;Moisture sensitive
• Refractive Index: 1.3
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >110℃
• Boil Point(°C): 177°C
• Melt Point(°C): 30°C
• Molecular Weight: 364.060 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 5
• Exact Mass: 363.977 Da
• Monoisotopic Mass: 363.977 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 448.000
• 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

References

1. Fan Dong, Fan Ge, Xinting Zhao, Daming Sun, Suyu Ren, Yan Wang, Feng Tan.  (2023)  Measurement of perfluoroalkyl substances in drinking water sources by DGT sampler with a novel fluorinated graphite binding gel.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:38159764] [10.1016/j.scitotenv.2023.169658]

2. Wei Zhang, Qing Long, Guifeng Li, Zigong Ning, Lu Lu.  (2023)  Electrochemical oxidation coupled with hydrated electron reduction in ultraviolet (UV)-sulfite system for complete defluorination and mineralization of Perfluorooctanoic Acid (PFOA).  Journal of Water Process Engineering,      [PMID:] [10.1016/j.jwpe.2023.103836]

3. Congcong Zhao, Shaowei Wang, Yingna Zhai, Mengyun Wang, Yunbing Tang, Huitao Li, Young Jun Im, Ren-shan Ge.  (2023)  Direct inhibition of human and rat 11β-hydroxysteroid dehydrogenase 2 by per- and polyfluoroalkyl substances: Structure-activity relationship and in silico docking analysis.  TOXICOLOGY,      [PMID:36878351] [10.1016/j.tox.2023.153484]

4. Yang Wang, Rongkai Ren, Fang Chen, Liming Jing, Zhenhua Tian, Zhijian Li, Jianzhi Wang, Chen Hou.  (2023)  Molecularly imprinted MOFs-driven carbon nanofiber for sensitive electrochemical detection and targeted electro-Fenton degradation of perfluorooctanoic acid.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2023.123257]

5. Xianjun Tan, Zhenying Jiang, Wenhui Ding, Mingkun Zhang, Yuxiong Huang.  (2022)  Multiple interactions steered high affinity toward PFAS on ultrathin layered rare-earth hydroxide nanosheets: Remediation performance and molecular-level insights.  WATER RESEARCH,      [PMID:36603309] [10.1016/j.watres.2022.119558]

6. Mingkun Zhang, Xianjun Tan, Wenhui Ding, Zhenying Jiang, Kai He, Bo Zhao, Haruka Takeuchi, Yuxiong Huang.  (2022)  Aluminum-based electrocoagulation for residual fluoride removal during per- and polyfluoroalkyl substances (PFASs) wastewater treatment.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2022.122989]

7. Hong Yin, Ruya Chen, Haibo Wang, Cory Schwarz, Haotian Hu, Baoyou Shi, Yili Wang.  (2022)  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,      [PMID:36155042] [10.1016/j.scitotenv.2022.158943]

8. Min Yang, Xiaolei Zhang, Yicheng Yang, Qiang Liu, Long D. Nghiem, Wenshan Guo, Huu Hao Ngo.  (2021)  Effective destruction of perfluorooctanoic acid by zero-valent iron laden biochar obtained from carbothermal reduction: Experimental and simulation study.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:34543795] [10.1016/j.scitotenv.2021.150326]

9. Wenhui Ding, Xianjun Tan, Guanhan Chen, Jingyi Xu, Kuang Yu, Yuxiong Huang.  (2021)  Molecular-Level Insights on the Facet-Dependent Degradation of Perfluorooctanoic Acid.  ACS Applied Materials & Interfaces,      [PMID:34433258] [10.1021/acsami.1c10136]

10. Yurong Gu, Tongzhou Liu, Hongjie Wang, Huili Han, Wenyi Dong.  (2017)  Hydrated electron based decomposition of perfluorooctane sulfonate (PFOS) in the VUV/sulfite system.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:28704677] [10.1016/j.scitotenv.2017.06.197]

11. Yurong Gu, Tongzhou Liu, Qian Zhang, Wenyi Dong.  (2017)  Efficient decomposition of perfluorooctanoic acid by a high photon flux UV/sulfite process: Kinetics and associated toxicity.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2017.05.156]

12. Sihua Chen, Aimin Li, Lizhi Zhang, Jingming Gong.  (2015)  Molecularly imprinted ultrathin graphitic carbon nitride nanosheets–Based electrochemiluminescence sensing probe for sensitive detection of perfluorooctanoic acid.  ANALYTICA CHIMICA ACTA,      [PMID:26481989] [10.1016/j.aca.2015.09.022]

13. Jingming Gong, Tian Fang, Dinghua Peng, Aimin Li, Lizhi Zhang.  (2015)  A highly sensitive photoelectrochemical detection of perfluorooctanic acid with molecularly imprined polymer-functionalized nanoarchitectured hybrid of AgI–BiOI composite.  BIOSENSORS & BIOELECTRONICS,      [PMID:26092130] [10.1016/j.bios.2015.06.008]

14. Mingguo Peng, Yang Xu, Yao Wu, Xuewen Cai, Weihua Zhang, Lu Zheng, Erdeng Du, Jiajun Fu.  (2024)  Binding Affinity and Mechanism of Six PFAS with Human Serum Albumin: Insights from Multi-Spectroscopy, DFT and Molecular Dynamics Approaches.  Toxics,  12  (1): (43).  [PMID:38250999] [10.3390/toxics12010043]

15. Luyue Zhao, Shu Li, Tong Wang, Sinan Wang, Jinhua Zhan, Jing Chen.  (2025)  Cost-effective magnetic Nylon 6 composites for extraction of perfluorinated compounds in water and bottled beverage followed with LC-MS/MS analysis.  FOOD CHEMISTRY,      [PMID:40138838] [10.1016/j.foodchem.2025.143944]

16. Yihua Chen, Jiaxin Zhu, Hang Ma, Yurong Gu, Tongzhou Liu.  (2024)  Fe2+-NTA synergized UV254 photolytic defluorination of perfluorooctane sulfonate (PFOS): Enhancing through intramolecular electron density perturbation via electron acquisition.  WATER RESEARCH,      [PMID:38461601] [10.1016/j.watres.2024.121421]

17. Huan Liu, Siyuan Di, Yunkang Liu, Zihan Li, Pin Chen, Shukui Zhu.  (2024)  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,      [PMID:39729865] [10.1016/j.chroma.2024.465612]

18. 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,      [PMID:38452703] [10.1016/j.ecoenv.2024.116173]

19. Xinting Zhao, Qinghua Zhou, Jiaxing Xie, Xin He, Yan Wang, Feng Tan.  (2025)  Effects of soil aging on distribution and desorption kinetics of per- and polyfluoroalkyl substances by diffusive gradients in thin films.  Journal of Environmental Sciences,      [PMID:] [10.1016/j.jes.2025.07.050]

20. Wenhui Ding, Tianhao Tang, Xianjun Tan, Yuxiong Huang.  (2025)  Enhancing Photocatalytic Decarboxylation by Frustrated Lewis Acid–Base Pairs for Efficient Degradation of Perfluorooctanoic Acid.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:40820404] [10.1021/acs.est.5c06300]

21. 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,      [PMID:37167864] [10.1016/j.jhazmat.2023.131584]

22. Liya Zhang, Yanan Xing, Weifeng Jiang, Xiaoqian Jiang, Aixin Song, Panfeng Long, Jingcheng Hao.  (2026)  Metal Ions Triggered Aggregation of Perfluorinated Surfactants.  LANGMUIR,      [PMID:41725459] [10.1021/acs.langmuir.5c05375]

23. Lijuan Chang, Xianli Wang, Chengbin Liu, Hang Wen, Zhijie Zhang, Chunxia Yao.  (2026)  Efficient PFOA degradation using UiO-66-NH2 photocatalytic coupled persulfate activation: synergistic effect of surface radicals and photogenerated holes.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2026.137778]