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

CAS: 123-29-5 Cat. No.: E1492656 Peso molecular: 186.3 Beilstein Registry Number: 1759170 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

analytical standard, ≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CCCCCCCCC(=O)OCC
• WGK Alemania: 2
• RTECS: RA6845000
• Peso molecular: 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
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

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

Propiedades químicas y físicas

• Índice de refracción: 1.422
• Punto de inflamación (°F): 201.2 °F
• Punto de inflamación (°C): 104°C
• Punto de ebullición (°C): 119 °C/23 mmHg
• Punto de fusión (°C): -44 °C
• Peso molecular: 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

Referencias

1. Shaonan Du, Chenhui Zhang, Zhi Luo.  (2023)  Effect of the Molecular Structure of 1,3-Diketones on the Realization of Oil-Based Superlubricity on Steel/Steel Friction Pairs.  LANGMUIR,      [PMID:38134349] [10.1021/acs.langmuir.3c02988]

2. Taotao Zhan, Ying Zhang, Qi Zhou, Junshuai Chen, Xiaopo Wang, Xiangyang Liu, Maogang He.  (2019)  Speed of Sound and Derived Properties of Ethyl Nonanoate.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.9b00420]

3. Zhao Jiangbin, Agaba Aphra, Sui Xiaofeng, Mao Zhiping, Xu Hong, Zhong Yi, Zhang Linping, Wang Bijia.  (2018)  A heterogeneous binary solvent system for recyclable reactive dyeing of cotton fabrics.  CELLULOSE,  25  (12): (7381-7392).  [PMID:] [10.1007/s10570-018-2069-8]

4. Xiangyang Liu, Chenyang Zhu, Feng Yang, Chao Su, Maogang He.  (2018)  Experimental and correlational study of isobaric molar heat capacities of fatty acid esters: Ethyl nonanoate and ethyl dodecanoate.  FLUID PHASE EQUILIBRIA,      [PMID:] [10.1016/j.fluid.2018.09.017]

5. Jialing Lu, Jia Zheng, Dong Zhao, Yan Xu, Shuang Chen.  (2025)  The Effect of Ethanol on the Compound Thresholds and Aroma Perception in Chinese Baijiu.  MOLECULES,  30  (4): (933).  [PMID:40005243] [10.3390/molecules30040933]

6. Zhonghui Zhang, Weizhen Ye, Chun Li, Haihong Zhou, Chao Wang, Penghui Liu, Binxin Zhou, Hanqing Zhao, Shouchuang Wang, Jun Yang.  (2024)  Volatilomics-Based Discovery of Key Volatiles Affecting Flavor Quality in Tomato.  Foods,  13  (6): (879).  [PMID:38540868] [10.3390/foods13060879]

7. Yan Yang, Siying Liu, Yan Wang, Qin Yang, Baoan Wang, Yuting Zhang, Zaikang Tong, Junhong Zhang.  (2025)  Antifungal mechanisms of Phoebe bournei wood essential oil against Botryosphaeria dothidea and its application in apples.  POSTHARVEST BIOLOGY AND TECHNOLOGY,      [PMID:] [10.1016/j.postharvbio.2025.113703]

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