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

CAS: 111-11-5 Cat. No.: M158158 Molecular Weight: 158.24 Beilstein Registry Number: 1752270 EC Number: 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

Overview

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

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 |

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 488180686
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180686
• Canonical Smiles: 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
• Isomeric SMILES: CCCCCCCC(=O)OC
• WGK Germany: 1
• RTECS: RH0778000
• UN Number: 3272
• Packing Group: II
• Molecular Weight: 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
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Refractive Index: 1.417
• Flash Point(°F): 156.2 °F
• Flash Point(°C): 76°C
• Boil Point(°C): 193°C
• Melt Point(°C): -40℃
• Molecular Weight: 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

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