Methyl hexanoate - Standard for GC, ≥99.5%(GC) , CAS No.106-70-7

CAS: 106-70-7 Cat. No.: M112312 Peso molecular: 130.18 Beilstein Registry Number: 1744683 Número EC: 203-425-1

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

Methyl hexanoate, natural, >=99%, FG | NSC 5023 | SCHEMBL124681 | Methyl hexanoate, >=99%, FG | STL453686 | Hexanoic Acid Methyl Ester | METHYL CAPROATE [INCI] | Methyl hexanoate, certified reference material, TraceCERT(R) | Methyl hexoate | AKOS000121260

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

Methyl hexanoate, natural, >=99%, FG | NSC 5023 | SCHEMBL124681 | Methyl hexanoate, >=99%, FG | STL453686 | Hexanoic Acid Methyl Ester | METHYL CAPROATE [INCI] | Methyl hexanoate, certified reference material, TraceCERT(R) | Methyl hexoate | AKOS000121260

Especificaciones y pureza

Standard for GC, ≥99.5%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Standard for GC

Pureza

≥99.5%(GC)

Nombres e identificadores

• Sonrisas canónicas: CCCCCC(=O)OC
• IUPAC Name: methyl hexanoate
• InChIKey: NUKZAGXMHTUAFE-UHFFFAOYSA-N
• INCHI: 1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
• Isómeros SMILES: CCCCCC(=O)OC
• WGK Alemania: 1
• RTECS: MO8401400
• Número ONU: 3272
• Grupo de embalaje: III
• Peso molecular: 130.18
• Beilstein: 1744683
• Reaxy-Rn: 1744683
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744683&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: Wax monoesters

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

• Solubilidad: Insoluble in water, soluble in ethanol and ether.
• Índice de refracción: 1.4054
• Punto de inflamación (°F): 109.4 °F
• Punto de inflamación (°C): 42℃
• Punto de ebullición (°C): 151.2°C
• Punto de fusión (°C): -71 °C
• Peso molecular: 130.180 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 130.099 Da
• Monoisotopic Mass: 130.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 79.000
• 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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