Methyl n-Octanoate - ≥99%(GC) , CAS No.111-11-5

CAS: 111-11-5 Cat. No.: M158158 Peso molecular: 158.24 Beilstein Registry Number: 1752270 Número EC: 203-835-0

GRADE & PURITY ≥99%(GC)

Synonyms

2-Bromo-2-ethylbutanoyl chloride | FT-0628328 | Methyl octanoate, 99% | CHEBI:87432 | S0306 | Methyl caprylate | Methyl ester of octanoic acid | Methyl octanoate | Methyl Caprylate; Octanoic acid methyl ester; Methyl octanoate | C08 FAME | DTXCID606864 |

Storage

Room temperature

Shipped In

Normal

Descripción general

The mixture of methyl octanoate and ethanol is used as a substitute fuel for biodiesel and bioethanol. The oxidation kinetics of the mixture is studied in a jet stirring reactor. The deoxidation of methyl octanoate on alumina supported platinum was studied, including gas phase in flow reactor and liquid phase in semi-static reactor.

Specifications

Sinónimos

2-Bromo-2-ethylbutanoyl chloride | FT-0628328 | Methyl octanoate, 99% | CHEBI:87432 | S0306 | Methyl caprylate | Methyl ester of octanoic acid | Methyl octanoate | Methyl Caprylate; Octanoic acid methyl ester; Methyl octanoate | C08 FAME | DTXCID606864 |

Especificaciones y pureza

≥99%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%(GC)

Nombres e identificadores

• Pubchem Sid: 488180686
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180686
• Sonrisas canónicas: CCCCCCCC(=O)OC
• IUPAC Name: methyl octanoate
• InChIKey: JGHZJRVDZXSNKQ-UHFFFAOYSA-N
• INCHI: 1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
• Isómeros SMILES: CCCCCCCC(=O)OC
• WGK Alemania: 1
• RTECS: RH0778000
• Número ONU: 3272
• Grupo de embalaje: II
• Peso molecular: 158.24
• Beilstein: 1752270
• Reaxy-Rn: 1752270
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752270&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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water.
• Índice de refracción: 1.417
• Punto de inflamación (°F): 156.2 °F
• Punto de inflamación (°C): 76°C
• Punto de ebullición (°C): 193°C
• Punto de fusión (°C): -40℃
• Peso molecular: 158.240 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 158.131 Da
• Monoisotopic Mass: 158.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 99.700
• 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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