Methyl stearate - ≥40% , CAS No.112-61-8

CAS: 112-61-8 Cat. No.: M109605 Formula: C₁₉H₃₈O₂ Molecular Weight: 298.50 Beilstein Registry Number: 1786213 EC Number: 203-990-4

GRADE & PURITY ≥40%

Synonyms

CHEBI:69188 | A894565 | EC 203-990-4 | Methyl Stearate; Octadecanoic acid methyl ester; Methyl octadecanoate | n-Octadecanoic acid, methyl ester | W-108643 | C18 FAME | DTXSID2047640 | EINECS 203-990-4 | 4-02-00-01216 (Beilstein Handbook Reference) | AC-3

Storage

Room temperature

Shipped In

Normal

Overview

Methyl stearate is one of the key fatty acid methyl ester (FAME) component of biodiesel fuel produced by the transesterification of triglyceride oil and a primary alcohol. It is reported to occur in the volatile oil of Rheum palmatum L rhizomes and Ziziphus spina-christi leaves.

Specifications

Synonyms

CHEBI:69188 | A894565 | EC 203-990-4 | Methyl Stearate; Octadecanoic acid methyl ester; Methyl octadecanoate | n-Octadecanoic acid, methyl ester | W-108643 | C18 FAME | DTXSID2047640 | EINECS 203-990-4 | 4-02-00-01216 (Beilstein Handbook Reference) | AC-3

Specifications & Purity

≥40%

Storage

Room temperature

Shipped In

Normal

Purity

≥40%

Names and Identifiers

Pubchem Sid

508815445

Canonical Smiles

CCCCCCCCCCCCCCCCCC(=O)OC

IUPAC Name

methyl octadecanoate

InChIKey

HPEUJPJOZXNMSJ-UHFFFAOYSA-N

INCHI

1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OC

WGK Germany

3

RTECS

WI4460000

Molecular Weight

298.50

Beilstein

1786213

Reaxy-Rn

1786213

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1786213&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: 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

Chemical and Physical Properties

• Solubility: Soluble in chloroform. Insoluble in water.
• Flash Point(°F): 230.0 °F
• Flash Point(°C): 110.0 ℃
• Boil Point(°C): 181-182 °C/4 mmHg
• Melt Point(°C): 37-41°C
• Molecular Weight: 298.500 g/mol
• XLogP3: 9.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 17
• Exact Mass: 298.287 Da
• Monoisotopic Mass: 298.287 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 214.000
• 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