Methyl undecanoate - analytical standard , CAS No.1731-86-8

CAS: 1731-86-8 Cat. No.: M111296 Molecular Weight: 200.32 Beilstein Registry Number: 1762130 EC Number: 217-053-2

GRADE & PURITY Analytical standard

Synonyms

METHYL UNDECANOATE | Methyl undecanoate, analytical standard | Methyl n-undecanoate | MFCD00008957 | UNII-K67YZ97W6C | 3-02-00-00858 (Beilstein Handbook Reference) | BRN 1762129 | Methyl undecanoate, certified reference material, TraceCERT(R) | 2C014F7C-5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

METHYL UNDECANOATE | Methyl undecanoate, analytical standard | Methyl n-undecanoate | MFCD00008957 | UNII-K67YZ97W6C | 3-02-00-00858 (Beilstein Handbook Reference) | BRN 1762129 | Methyl undecanoate, certified reference material, TraceCERT(R) | 2C014F7C-5

Specifications & Purity

analytical standard

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCC(=O)OC
• IUPAC Name: methyl undecanoate
• InChIKey: XPQPWPZFBULGKT-UHFFFAOYSA-N
• INCHI: 1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCC(=O)OC
• WGK Germany: 3
• RTECS: YQ2573000
• Molecular Weight: 200.32
• Beilstein: 1762130
• Reaxy-Rn: 1762129
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1762129&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: fatty acid methyl ester

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: 1.429
• Flash Point(°F): 228.2 °F
• Flash Point(°C): 109℃
• Boil Point(°C): 247°C
• Melt Point(°C): -10 °C
• Molecular Weight: 200.320 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 200.178 Da
• Monoisotopic Mass: 200.178 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 132.000
• 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

References

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2. Wenjiang Dong, Qiyu Chen, Changqing Wei, Rongsuo Hu, Yuzhou Long, Ying Zong, Zhong Chu.  (2021)  Comparison of the effect of extraction methods on the quality of green coffee oil from Arabica coffee beans: Lipid yield, fatty acid composition, bioactive components, and antioxidant activity.  ULTRASONICS SONOCHEMISTRY,      [PMID:33965776] [10.1016/j.ultsonch.2021.105578]

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6. Zhaohui Zhou, Qun Zhang, Xianglong Cui, Lu Han, Bo Zhang, Xinyuan Zou, Fan Zhang, Yuanning Yue, Jian Fan, Haoran Wang, Yibin Liu, Hao Yan, Xiang Feng, Xiaobo Chen, Chaohe Yang.  (2025)  Polyoxometalate decorated Pt1-O pair for production of high-value-added fuels additive from alkylation reaction of unsaturated organic and aromatic hydrocarbons.  FUEL,      [PMID:] [10.1016/j.fuel.2025.137147]