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

CAS: 111-11-5 Cat. No.: M158158 분자식: C₉H₁₈O₂ 분자량: 158.24 Beilstein Registry Number: 1752270 EC 번호: 203-835-0

등급 & 순도 ≥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

개요

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.

사양

동의어

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 |

사양 및 순도

≥99%(GC)

보관 조건

Room temperature

배송

Normal

작업 유형

INHIBITOR

순수함

≥99%(GC)

이름과 식별자

Pubchem Sid

488180686

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

CCCCCCCC(=O)OC

WGK 독일

1

RTECS

RH0778000

UN 번호

3272

포장 그룹

II

분자량

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
    • 분류 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Insoluble in water.
• 굴절률: 1.417
• 발화점(°F): 156.2 °F
• 발화점(°C): 76°C
• 끓는점(°C): 193°C
• 녹는점(°C): -40℃
• 분자량: 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