Ethyl Nonanoate - analytical standard, ≥99% , CAS No.123-29-5

CAS: 123-29-5 Cat. No.: E1492656 Formule: C₁₁H₂₂O₂ Poids moléculaire: 186.3 Beilstein Registry Number: 1759170 Numéro CE: 204-615-7

GRADE & PURITY Analytical standard, ≥99%

Synonyms

Ethyl Pelargonate | Nonanoic Acid Ethyl Ester | Nonylic Acid Ethyl Ester | Pelargonic Acid Ethyl Ester

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

Ethyl nonanoate is separated and quantified from cachaca, rum and whisky by direct injection gas chromatography spectrometry[1]. It is used as the internal standard to monitor the solid-phase micro-extraction fibre extraction integrity and efficiency.

Specifications

Synonymes

Ethyl Pelargonate | Nonanoic Acid Ethyl Ester | Nonylic Acid Ethyl Ester | Pelargonic Acid Ethyl Ester

Spécifications et pureté

analytical standard, ≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Analytical standard

Pureté

≥99%

Noms et identifiants

Sourires canoniques

CCCCCCCCC(=O)OCC

IUPAC Name

ethyl nonanoate

InChIKey

BYEVBITUADOIGY-UHFFFAOYSA-N

INCHI

1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3

Isomères SMILES

CCCCCCCCC(=O)OCC

WGK Allemagne

2

RTECS

RA6845000

Poids moléculaire

186.3

Beilstein

1759170

Reaxy-Rn

1759169

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1759169&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• External Descriptors: fatty acid ethyl ester

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

Propriétés chimiques et physiques

• Indice de réfraction: 1.422
• Point d'éclair (°F): 201.2 °F
• Point d'éclair (°C): 104°C
• Point d'ébullition (°C): 119 °C/23 mmHg
• Point de fusion (°C): -44 °C
• Poids moléculaire: 186.290 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 186.162 Da
• Monoisotopic Mass: 186.162 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 121.000
• 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