Ethyl octanoate - ≥99% , CAS No.106-32-1

CAS: 106-32-1 Cat. No.: E101043 Formule: C₁₀H₂₀O₂ Poids moléculaire: 172.26 Beilstein Registry Number: 1754470 Numéro CE: 203-385-5

QUALITÉ & PURETÉ ≥99%

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

Spécifications

Synonymes

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

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥99%

Noms et identifiants

Pubchem Sid

504751460

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751460

Sourires canoniques

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

Isomères SMILES

CCCCCCCC(=O)OCC

WGK Allemagne

2

RTECS

RH0680000

Poids moléculaire

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
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Insoluble in water and glycerol, slightly soluble in propylene glycol, soluble in ethanol, ether, and chloroform.
• Indice de réfraction: 1.4178
• Point d'éclair (°F): 167℉
• Point d'éclair (°C): 75℃
• Point d'ébullition (°C): 207-209°C
• Point de fusion (°C): -48°C
• Poids moléculaire: 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