Methyl heptadecanoate - analytical standard , CAS No.1731-92-6

CAS: 1731-92-6 Cat. No.: M106481 Fórmula: C₁₈H₃₆O₂ Peso molecular: 284.48 Beilstein Registry Number: 1782681 Número CE: 217-055-3

GRADE & PURITY Analytical standard

Synonyms

METHYL HEPTADECANOATE | Margaric acid methyl ester | HY-W004290 | n-Heptadecanoic acid methyl ester | H10839 | Q24735110 | AS-49344 | NSC97364 | NSC-97364 | Methyl heptadecanoate, analytical standard | Heptadecanoic Acid Methyl Ester,(S) | Methyl margarat

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

METHYL HEPTADECANOATE | Margaric acid methyl ester | HY-W004290 | n-Heptadecanoic acid methyl ester | H10839 | Q24735110 | AS-49344 | NSC97364 | NSC-97364 | Methyl heptadecanoate, analytical standard | Heptadecanoic Acid Methyl Ester,(S) | Methyl margarat

Especificações e pureza

analytical standard

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Padrão analítico

Nomes e identificadores

• Pubchem Sid: 528770204
• Sorrisos canónicos: CCCCCCCCCCCCCCCCC(=O)OC
• IUPAC Name: methyl heptadecanoate
• InChIKey: HUEBIMLTDXKIPR-UHFFFAOYSA-N
• INCHI: 1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
• SMILES isoméricas: CCCCCCCCCCCCCCCCC(=O)OC
• WGK Alemanha: 3
• Peso molecular: 284.48
• Beilstein: 1782681
• Reaxy-Rn: 1782681
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1782681&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 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
• Descrição: 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: 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

Propriedades químicas e físicas

• Ponto de congelamento (°C): 28 °C
• Ponto de inflamação (°F): >230℉
• Ponto de inflamação (°C): >110°C
• Ponto de ebulição (°C): 152-153°C
• Ponto de fusão (°C): 29.8-30.3°C
• Peso molecular: 284.500 g/mol
• XLogP3: 8.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 16
• Exact Mass: 284.272 Da
• Monoisotopic Mass: 284.272 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 202.000
• 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