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

CAS: 123-29-5 Cat. No.: E1492656 Formula: C₁₁H₂₂O₂ Molecular Weight: 186.3 Beilstein Registry Number: 1759170 EC Number: 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

Overview

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

Synonyms

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

Specifications & Purity

analytical standard, ≥99%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99%

Names and Identifiers

Canonical Smiles

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

Isomeric SMILES

CCCCCCCCC(=O)OCC

WGK Germany

2

RTECS

RA6845000

Molecular Weight

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
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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

Chemical and Physical Properties

• x_refractive_index: 1.422
• x_flash_point_drop_fahrenheit: 201.2 °F
• x_flash_point_drop_centigrade: 104°C
• x_boil_point_char: 119 °C/23 mmHg
• x_melt_point_char: -44 °C
• Molecular Weight: 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