Ethyl octanoate - Standard for GC, ≥99%(GC) , CAS No.106-32-1

CAS: 106-32-1 Cat. No.: E101042 Fórmula: C₁₀H₂₀O₂ Peso molecular: 172.26 Beilstein Registry Number: 1754470 Número CE: 203-385-5

GRAU & PUREZA Standard for GC, ≥99%(GC)

Synonyms

O0030 | AKOS000120258 | FEMA 2449 | NSC 8898 | Octanoic acid ethyl ester (ethyl octanoate) | Caprylic acid ethyl ester | ETHYL OCTANOATE [FCC] | ETHYL OCTANOATE [FHFI] | Ethyl octoate | EINECS 203-385-5 | WE(2:0/8:0) | 81C5MOP582 | ETHYL OCTANOATE | octan

Storage

Room temperature

Shipped In

Normal

Visão geral

Ethyl octanoate is a class of esters consisting of the medium-chain fatty acid octanoic acid esterified with ethanol. The compound has a fruity smell and is commonly used as a flavoring in foods such as baked goods, candy and beverages. It can also be used as a fragrance ingredient in personal care products, and as a solvent or plasticizer in various industrial applications. In addition, Ethyl octanoate can be used as a starting material for the synthesis of other organic compounds.

Especificações

Sinónimos

O0030 | AKOS000120258 | FEMA 2449 | NSC 8898 | Octanoic acid ethyl ester (ethyl octanoate) | Caprylic acid ethyl ester | ETHYL OCTANOATE [FCC] | ETHYL OCTANOATE [FHFI] | Ethyl octoate | EINECS 203-385-5 | WE(2:0/8:0) | 81C5MOP582 | ETHYL OCTANOATE | octan

Especificações e pureza

Standard for GC, ≥99%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Standard for GC

Pureza

≥99%(GC)

Nomes e identificadores

Pubchem Sid

508816608

Sorrisos canónicos

CCCCCCCC(=O)OCC

IUPAC Name

ethyl octanoate

InChIKey

YYZUSRORWSJGET-UHFFFAOYSA-N

INCHI

1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3

SMILES isoméricas

CCCCCCCC(=O)OCC

WGK Alemanha

2

RTECS

RH0680000

Peso molecular

172.26

Beilstein

1754470

Reaxy-Rn

1754470

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754470&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 esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid 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
• Descrição: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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 ação

Propriedades químicas e físicas

• Solubilidade: Insoluble in water and glycerol, slightly soluble in propylene glycol, soluble in ethanol, ether, and chloroform.
• Índice de refração: 1.4178
• Ponto de inflamação (°F): 167℉
• Ponto de inflamação (°C): 75℃
• Ponto de ebulição (°C): 207-209°C
• Ponto de fusão (°C): -48°C
• Peso molecular: 172.260 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 172.146 Da
• Monoisotopic Mass: 172.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 110.000
• 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