Sodium Octoate-1-13C - ≥99 atom%,≥98% , CAS No.201612-61-5

CAS: 201612-61-5 Cat. No.: S117847 Molecular Weight: 167.19 EC Number: 999-187-8 PubChem CID: 23696284

GRADE & PURITY ≥99 atom%,≥98%

Synonyms

Sodium octanoate-1-13C | Sodium caprylate-1-13C | J-013079 | HY-W015339S | SCHEMBL1332721 | Sodium octanoate-1-(sup 13)C | BIA61261 | sodium;(113C)octanoate | MFCD00084072 | Q27281840 | Sodium caprylate, 1-C-13 | UNII-K216HQ0FFU | K216HQ0FFU | sodium octa

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

Sodium octanoate-1-13C | Sodium caprylate-1-13C | J-013079 | HY-W015339S | SCHEMBL1332721 | Sodium octanoate-1-(sup 13)C | BIA61261 | sodium;(113C)octanoate | MFCD00084072 | Q27281840 | Sodium caprylate, 1-C-13 | UNII-K216HQ0FFU | K216HQ0FFU | sodium octa

Specifications & Purity

≥99 atom%, ≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥99 atom%, ≥98%

Names and Identifiers

• Pubchem Sid: 504769689
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769689
• Canonical Smiles: CCCCCCCC(=O)[O-].[Na+]
• IUPAC Name: sodium;(113C)octanoate
• InChIKey: BYKRNSHANADUFY-IYWRZBIASA-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/i8+1
• Isomeric SMILES: CCCCCCC[13C](=O)[O-].[Na+]
• WGK Germany: 3
• PubChem CID: 23696284
• Molecular Weight: 167.19

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 Organic cations
• 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 - Organic cation - 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 167.190 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 167.1 Da
• Monoisotopic Mass: 167.1 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 94.100
• Isotope Atom Count: 1
• 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

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