cis-11,14,17-Eicosatrienoic acid methyl ester - analytical standard , CAS No.55682-88-7

CAS: 55682-88-7 Cat. No.: E115176 Summenformel: C₂₁H₃₆O₂ Molekulargewicht: 320.51 EG-Nummer: 680-550-1

GRADE & PURITY Analytical standard

Synonyms

methylicosa-11,14,17-trienoate | 11,14,17-EICOSATRIENOIC ACID, METHYL ESTER | Methyl (11E,14E,17E)-11,14,17-icosatrienoate | methyl (11E,14E,17E)-icosa-11,14,17-trienoate | (11E,14E,17E)-methyl icosa-11,14,17-trienoate | methyl (11Z)-icosa-11,14,17-trieno

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

methylicosa-11,14,17-trienoate | 11,14,17-EICOSATRIENOIC ACID, METHYL ESTER | Methyl (11E,14E,17E)-11,14,17-icosatrienoate | methyl (11E,14E,17E)-icosa-11,14,17-trienoate | (11E,14E,17E)-methyl icosa-11,14,17-trienoate | methyl (11Z)-icosa-11,14,17-trieno

Spezifikationen & Reinheit

analytical standard

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Analytischer Standard

Namen und Kennungen

Pubchem Sid

528754836

Kanonisches Lächeln

CCC=CCC=CCC=CCCCCCCCCCC(=O)OC

IUPAC Name

methyl (11E,14E,17E)-icosa-11,14,17-trienoate

InChIKey

XQAVRBUXEPJVRC-JSIPCRQOSA-N

INCHI

1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3/b5-4+,8-7+,11-10+

Isomere SMILES

CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC

WGK Deutschland

3

Molekulargewicht

320.51

Reaxy-Rn

18859983

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18859983&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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: Not available

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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: air sensitive,light sensitive
• Molekulargewicht: 320.500 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 16
• Exact Mass: 320.272 Da
• Monoisotopic Mass: 320.272 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1