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

CAS: 111-11-5 Cat. No.: M158158 Formula: C₉H₁₈O₂ Peso molecolare: 158.24 Beilstein Registry Number: 1752270 Numero 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

Panoramica

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

Sinonimi

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 |

Specifiche e purezza

≥99%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Tipo di azione

INHIBITOR

Purezza

≥99%(GC)

Nomi e identificatori

Pubchem Sid

488180686

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180686

Sorrisi canonici

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

Isomeri SMILES

CCCCCCCC(=O)OC

WGK Germania

1

RTECS

RH0778000

Numero UN

3272

Gruppo di imballaggio

II

Peso molecolare

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
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Insoluble in water.
• Indice di rifrazione: 1.417
• Punto di infiammabilità (°F): 156.2 °F
• Punto di infiammabilità (°C): 76°C
• Punto di ebollizione (°C): 193°C
• Punto di fusione (°C): -40℃
• Peso molecolare: 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