Methyl nonanoate - analytical standard , CAS No.1731-84-6

CAS: 1731-84-6 Cat. No.: M114396 Peso molecular: 172.26 Beilstein Registry Number: 1754521 Número EC: 217-052-7

GRADE & PURITY Analytical standard

Synonyms

CHEBI:44499 | Methyl nonylate | METHYL NONANOATE | S0307 | METHYL PELARGONATE [INCI] | nonanoic acid-methyl ester | METHYL NONANOATE [FHFI] | A881803 | Nonanoic acid, methyl ester | FEMA No. 2724 | AS-59252 | EINECS 217-052-7 | Pelargonic acid methyl este

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

CHEBI:44499 | Methyl nonylate | METHYL NONANOATE | S0307 | METHYL PELARGONATE [INCI] | nonanoic acid-methyl ester | METHYL NONANOATE [FHFI] | A881803 | Nonanoic acid, methyl ester | FEMA No. 2724 | AS-59252 | EINECS 217-052-7 | Pelargonic acid methyl este

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCC(=O)OC
• IUPAC Name: methyl nonanoate
• InChIKey: IJXHLVMUNBOGRR-UHFFFAOYSA-N
• INCHI: 1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
• Isómeros SMILES: CCCCCCCCC(=O)OC
• WGK Alemania: 3
• RTECS: RA6906000
• Peso molecular: 172.26
• Beilstein: 1754521
• Reaxy-Rn: 1754521
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754521&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 methyl esters
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Methyl 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 methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• External Descriptors: fatty acid methyl 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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.421
• Punto de inflamación (°F): 188.6 °F
• Punto de inflamación (°C): 84℃
• Punto de ebullición (°C): 213-214°C
• Punto de fusión (°C): -30°C
• Peso molecular: 172.260 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 172.146 Da
• Monoisotopic Mass: 172.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 110.000
• 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

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2. Xiaojie Wang, Shanshan Zhu, Xiaopo Wang.  (2019)  Liquid viscosities for methyl hexanoate, methyl heptanoate, methyl caprylate, and methyl nonanoate at high pressures.  JOURNAL OF CHEMICAL THERMODYNAMICS,      [PMID:] [10.1016/j.jct.2019.02.026]

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. Jing Fan, Qi Liu, Fenhong Song, Xiaopo Wang, Lihui Zhang.  (2018)  Experimental investigations on the liquid thermal conductivity of five saturated fatty acid methyl esters components of biodiesel.  JOURNAL OF CHEMICAL THERMODYNAMICS,      [PMID:] [10.1016/j.jct.2018.05.019]

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7. Yingxiong Zhang, Ting Liu, Yakun Tang, Jingmei Liu, Yue Zhang, Xiaodong Zhou, Xiaohui Li, Lang Liu.  (2024)  Porous hollow nanospheres nickel phosphide and its high catalytic hydrogenation performance on naomaohu coal soluble portion and model compounds.  FUEL,      [PMID:] [10.1016/j.fuel.2024.131774]

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