Sodium octanoate - pharmaceutical grade, PharmPure™ , CAS No.1984-06-1

CAS: 1984-06-1 Cat. No.: S491233 Formula: C₈H₁₅NaO₂ Molecular Weight: 166.19 Beilstein Registry Number: 3597723 EC Number: 217-850-5

GRADE & PURITY PharmPure™, Pharmaceutical grade

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

pharmaceutical grade, PharmPure™

Storage

Argon charged,Room temperature

Shipped In

Normal

Grade

Pharmaceutical grade, PharmPure™

Names and Identifiers

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