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

CAS: 55682-88-7 Cat. No.: E115176 분자식: C₂₁H₃₆O₂ 분자량: 320.51 EC 번호: 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

동의어

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

사양 및 순도

analytical standard

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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등급

분석 표준물질

이름과 식별자

Pubchem Sid

528754836

정식 스마일

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+

이성체 SMILES

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

WGK 독일

3

분자량

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
    • 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: 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

화학 및 물리적 특성

• 감도: air sensitive,light sensitive
• 분자량: 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