Sodium octanoate - ≥99% , CAS No.1984-06-1

CAS: 1984-06-1 Cat. No.: S113206 Molecular Weight: 166.19 Beilstein Registry Number: 3597723 EC Number: 217-850-5

GRADE & PURITY ≥99%

Synonyms

Sodium caprylate (NF) | Sodium octoate | [2-[(2-aminophenyl)disulfanyl]phenyl]amine | Ice Block | Sodium caprylate [NF] | DE 83 | SODIUM OCTANOATE (MART.) | Sodium octanoate, 96% | HSDB 5862 | SODIUM CAPRYLATE [EP IMPURITY] | Sodium n-octanoate | sodium;o

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

anionic

Specifications

Synonyms

Sodium caprylate (NF) | Sodium octoate | [2-[(2-aminophenyl)disulfanyl]phenyl]amine | Ice Block | Sodium caprylate [NF] | DE 83 | SODIUM OCTANOATE (MART.) | Sodium octanoate, 96% | HSDB 5862 | SODIUM CAPRYLATE [EP IMPURITY] | Sodium n-octanoate | sodium;o

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504769496
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769496
• Canonical Smiles: CCCCCCCC(=O)[O-].[Na+]
• IUPAC Name: sodium;octanoate
• InChIKey: BYKRNSHANADUFY-UHFFFAOYSA-M
• INCHI: 1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1
• Isomeric SMILES: CCCCCCCC(=O)[O-].[Na+]
• WGK Germany: 3
• RTECS: RH0787000
• Molecular Weight: 166.19
• Beilstein: 3597723
• Reaxy-Rn: 3597723

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: Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Carboxylic acid salt - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Carbonyl group - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water;Solubility in Water very faint turbidity
• Sensitivity: Moisture sensitive.
• Melt Point(°C): >225 °C
• Molecular Weight: 166.190 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 166.097 Da
• Monoisotopic Mass: 166.097 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 94.100
• 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: 2

XLogP3

References

1. Huihui Wang, Xiaojiao Zheng, Jiadong Wang, Shu Qin, Jindong Li, Yanli Qi, Xiaowen Wang, Xu Jing.  (2023)  Switchable hydrophilicity solvent-based microextraction coupled with fluorescent detection of dichlorvos.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2023.105165]

2. Haoyue Xue, Liyan Jia, Haijuan Jiang, Shu Qin, Yukun Yang, Junxue Wu, Xu Jing.  (2022)  A successive homogeneous liquid-liquid microextraction based on solidification of switchable hydrophilicity solvents and ionic liquids for the detection of pyrethroids and cadmium in drinks.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2022.104569]

3. Han Jia, Shaoyan Wang, Zhe Wang, Qiang Wang, Haidong Jia, Lin Song, Xuwen Qin, Fangning Fan, Zhe Li, Pan Huang.  (2021)  Investigation of anionic group effects on the shale inhibition performance of fatty acid-based ionic liquids and their inhibition mechanism.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2021.128135]

4. Han Jia, Shaoyan Wang, Yingbiao Xu, Tingyi Wang, Lingyu Zhang, Jinyong Song, Xuehao Zhang, Lin Song, Haidong Jia, Hui Yan.  (2021)  Systematic investigation on the abnormal surface and interfacial activity of fatty acid ionic liquids.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2021.127902]

5. Jun Yang, Ting Peng, Jiyong Huang, Guohua Zhang, Jiaheng Xia, Maomao Ma, Danwen Deng, Deming Gong, Zheling Zeng.  (2020)  Effects of medium- and long-chain fatty acids on acetaminophen- or rifampicin-induced hepatocellular injury.  Food Science & Nutrition,  8  (7): (3590-3601).  [PMID:32724621] [10.1002/fsn3.1641]

6. Baogui Wang, Lumin Li, Jing Fu, Ping Yu, Deming Gong, Cheng Zeng, Zheling Zeng.  (2016)  Effects of Long-Chain and Medium-Chain Fatty Acids on Apoptosis and Oxidative Stress in Human Liver Cells with Steatosis.  JOURNAL OF FOOD SCIENCE,  81  (3): (H794).  [PMID:26799523] [10.1111/1750-3841.13210]

7. Yiping Sun, Xiaofang Yang, Jiayi Hu, Fuchun Ji, Huajian Chi, Ya Liu, Kan Hu, Fangfang Hao, Xiaodong Wen.  (2024)  Portable one-step effervescence tablet-based microextraction combined with smartphone digital image colorimetry: Toward field and rapid detection of trace nickel ion.  TALANTA,      [PMID:38604041] [10.1016/j.talanta.2024.126036]

8. Xu Jing, Xiaoyu Cheng, Wenfei Zhao, Huihui Wang, Xiaowen Wang.  (2020)  Magnetic effervescence tablet-assisted switchable hydrophilicity solvent-based liquid phase microextraction of triazine herbicides in water samples.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2020.112934]

9. Baogui Wang, Jing Fu, Lumin Li, Deming Gong, Xuefang Wen, Ping Yu, Zheling Zeng.  (2016)  Medium-chain fatty acid reduces lipid accumulation by regulating expression of lipid-sensing genes in human liver cells with steatosis.  INTERNATIONAL JOURNAL OF FOOD SCIENCES AND NUTRITION,      [PMID:26932533] [10.3109/09637486.2016.1153611]

10. Hong-Fei Tong, Dong-Qiang Lin, Dong Gao, Xiao-Ming Yuan, Shan-Jing Yao.  (2013)  Caprylate as the albumin-selective modifier to improve IgG purification with hydrophobic charge-induction chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:23473512] [10.1016/j.chroma.2013.02.023]

11. Min Jia, Hao Yue, Xiuxiu Wang, Aizhen Zong, Tongcheng Xu, Yong-Jiang Xu, Yuanfa Liu.  (2025)  Medium-chain triglyceride attenuates obesity by activating brown adipose tissue via upregulating the AMPK signaling pathway.  JOURNAL OF NUTRITIONAL BIOCHEMISTRY,      [PMID:40179992] [10.1016/j.jnutbio.2025.109914]