Sodium 2-ethylhexanoate - ≥98%(T) , CAS No.19766-89-3

CAS: 19766-89-3 Cat. No.: S133057 Molecular Weight: 166.2 EC Number: 243-283-8 PubChem CID: 23672331

GRADE & PURITY ≥98%(T)

Synonyms

N-(1-Azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboximidic acid--hydrogen chloride (1/1) | SCHEMBL56210 | EN300-21034 | EN300-7406687 | AC-8416 | AKOS015951113 | J225.270H | AS-80619 | Sodium 2-ethylhexanoate,

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

N-(1-Azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-3, 4-dihydro-2H-1, 4-benzoxazine-8-carboximidic acid--hydrogen chloride (1/1) | SCHEMBL56210 | EN300-21034 | EN300-7406687 | AC-8416 | AKOS015951113 | J225.270H | AS-80619 | Sodium 2-ethylhexanoate,

Specifications & Purity

≥98%(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504769577
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769577
• Canonical Smiles: CCCCC(CC)C(=O)[O-].[Na+]
• IUPAC Name: sodium;2-ethylhexanoate
• InChIKey: VYPDUQYOLCLEGS-UHFFFAOYSA-M
• INCHI: 1S/C8H16O2.Na/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
• Isomeric SMILES: CCCCC(CC)C(=O)[O-].[Na+]
• RTECS: MO7855000
• PubChem CID: 23672331
• Molecular Weight: 166.2
• Reaxy-Rn: 970417

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

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: Hygroscopic
• Melt Point(°C): >300 °C
• Molecular Weight: 166.190 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• 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: 104.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Yu He, Qili Zhou, Wen Wang, Zitan Yang, Zhi Liang, Zhangcheng Li, Honghao Cao, Chong Hou.  (2024)  Polyimide foams with high porosity in the micrometer range prepared by scrape foaming for thermal insulation.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.157766]

2. Hongwei Ren, Meiyu Li, Yize Liu, Tengda Zhao, Ruoyao Zhang, Erhong Duan.  (2021)  Nitrogen-rich carbon quantum dots (N-CQDs) based on natural deep eutectic solvents: Simultaneous detection and treatment of trace Co2+ under saline conditions.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:34923018] [10.1016/j.scitotenv.2021.152389]