Ethyl oleate - ≥75%(GC) , CAS No.111-62-6

CAS: 111-62-6 Cat. No.: E108586 Molecular Weight: 310.51 Beilstein Registry Number: 1727318 EC Number: 203-889-5

GRADE & PURITY ≥75%(GC)

Synonyms

AI3-00657 | 2-Allyloxymethyl-oxirane | DTXCID1027633 | Ethyl cis-9-octadecenoate | ETHYL OLEATE [FCC] | s5367 | EN300-1724742 | NSC229428 | NSC-229428 | CHEBI:84940 | ETHYL OLEATE [FHFI] | UNII-Z2Z439864Y | Z2Z439864Y | Ethyl (9Z)-9-octadecenoate # | Ethy

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Usually used to prepare the oily phase of self-microemulsifying drug delivery system (SMEDDS) for tacrolimus (Tac).

Specifications

Synonyms

AI3-00657 | 2-Allyloxymethyl-oxirane | DTXCID1027633 | Ethyl cis-9-octadecenoate | ETHYL OLEATE [FCC] | s5367 | EN300-1724742 | NSC229428 | NSC-229428 | CHEBI:84940 | ETHYL OLEATE [FHFI] | UNII-Z2Z439864Y | Z2Z439864Y | Ethyl (9Z)-9-octadecenoate # | Ethy

Specifications & Purity

≥75%(GC)

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥75%(GC)

Names and Identifiers

• Canonical Smiles: CCCCCCCCC=CCCCCCCCC(=O)OCC
• IUPAC Name: ethyl (Z)-octadec-9-enoate
• InChIKey: LVGKNOAMLMIIKO-QXMHVHEDSA-N
• INCHI: 1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-
• Isomeric SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC
• WGK Germany: 2
• RTECS: RG3715000
• Molecular Weight: 310.51
• Beilstein: 1727318
• Reaxy-Rn: 1727317
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1727317&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 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: long-chain fatty acid ethyl ester

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

Chemical and Physical Properties

• Solubility: Soluble in ethanol, DMSO (~100 mg/ml), DMF (~100 mg/ml), and chloroform. Insoluble in water at 25 °C.
• Sensitivity: Air & Light sensitive
• Refractive Index: 1.451
• Flash Point(°C): 181℃
• Boil Point(°C): 216-218 °C/15 mmHg
• Melt Point(°C): -32°C
• Molecular Weight: 310.500 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 17
• Exact Mass: 310.287 Da
• Monoisotopic Mass: 310.287 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 258.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1