Methyl cis-13-docosenoate - analytical standard, ≥99%(GC) , CAS No.1120-34-9

CAS: 1120-34-9 Cat. No.: M115178 Molecular Weight: 352.59 Beilstein Registry Number: 1728408 EC Number: 214-305-3

GRADE & PURITY Analytical standard, ≥99%(GC)

Synonyms

AKOS027320366 | SCHEMBL863515 | Erucic acid, methyl ester | Methyl 13-docosenoate-, cis- | EINECS 214-305-3 | DS-11285 | J-002694 | Methyl (Z)-docos-13-enoate | Methyl erucate | (Z)-Methyldocos-13-enoate | DT8R52277S | UNII-DT8R52277S | 13-DOCOSENOIC ACID

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS027320366 | SCHEMBL863515 | Erucic acid, methyl ester | Methyl 13-docosenoate-, cis- | EINECS 214-305-3 | DS-11285 | J-002694 | Methyl (Z)-docos-13-enoate | Methyl erucate | (Z)-Methyldocos-13-enoate | DT8R52277S | UNII-DT8R52277S | 13-DOCOSENOIC ACID

Specifications & Purity

analytical standard, ≥99%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Analytical standard

Purity

≥99%(GC)

Names and Identifiers

• Canonical Smiles: CCCCCCCCC=CCCCCCCCCCCCC(=O)OC
• IUPAC Name: methyl (Z)-docos-13-enoate
• InChIKey: ZYNDJIBBPLNPOW-KHPPLWFESA-N
• INCHI: 1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-
• Isomeric SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC
• WGK Germany: 1
• Molecular Weight: 352.59
• Beilstein: 1728408
• Reaxy-Rn: 1728407
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1728407&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 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: 1.456
• Flash Point(°F): 33 °C
• Flash Point(°C): 33°C
• Boil Point(°C): 222°C/5mmHg
• Molecular Weight: 352.600 g/mol
• XLogP3: 9.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 20
• Exact Mass: 352.334 Da
• Monoisotopic Mass: 352.334 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 296.000
• 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

References

1. Jie Cheng, Yuling Li, Yunjun Wang, Jing Zhang, Tuanqi Sun, Li Zhang, Yinlong Guo.  (2022)  Quaterization Derivatization with Bis(Pyridine) Iodine Tetrafluoroboride: High-Sensitivity Mass Spectrometric Analysis of Unsaturated Fatty Acids in Human Thyroid Tissues.  ANALYTICAL CHEMISTRY,      [PMID:35916214] [10.1021/acs.analchem.2c01519]

2. Rongwei Yan, Leilei Zhao, Yanfei Li, Yong Zou, Xinjun Xu.  (2017)  Simultaneous determination of tricaprylin, DPPG and DEPC in propofol liposomes by a methyl esterification method and GC-FID analysis.  Analytical Methods,  9  (35): (5101-5107).  [PMID:] [10.1039/C7AY00592J]

3. He Li-Han, Mu Bo-Zhong, Yang Shi-Zhong.  (2024)  Synthesis of novel bio-based polyamide surfactants and their emulsifying property.  Biomass Conversion and Biorefinery,      [PMID:] [10.1007/s13399-024-05965-9]