Methyl Tridecanoate - analytical standard, ≥99.5%(GC) , CAS No.1731-88-0

CAS: 1731-88-0 Cat. No.: M138372 Peso molecular: 228.37 Beilstein Registry Number: 1769700 Número EC: 217-054-8

GRADE & PURITY Analytical standard, ≥99.5%(GC)

Synonyms

4-02-00-01118 (Beilstein Handbook Reference) | QSPL 203 | EINECS 217-054-8 | BAA73188 | T0960 | 6-OXO-9ALPHA,11ALPHA,15S-TRIHYDROXY-PROSTA-13E,17Z-DIEN-1-OICACID | J-010886 | Methyl n-tridecanoate | H10828 | HY-W004287 | METHYL TRIDECANOATE | UNII-O2H463R

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-02-00-01118 (Beilstein Handbook Reference) | QSPL 203 | EINECS 217-054-8 | BAA73188 | T0960 | 6-OXO-9ALPHA, 11ALPHA, 15S-TRIHYDROXY-PROSTA-13E, 17Z-DIEN-1-OICACID | J-010886 | Methyl n-tridecanoate | H10828 | HY-W004287 | METHYL TRIDECANOATE | UNII-O2H463R

Especificaciones y pureza

analytical standard, ≥99.5%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Tipo de acción

INHIBITOR

Pureza

≥99.5%(GC)

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCCCC(=O)OC
• IUPAC Name: methyl tridecanoate
• InChIKey: JNDDPBOKWCBQSM-UHFFFAOYSA-N
• INCHI: 1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3
• Isómeros SMILES: CCCCCCCCCCCCC(=O)OC
• WGK Alemania: 3
• Peso molecular: 228.37
• Beilstein: 1769700
• Reaxy-Rn: 1769695
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1769695&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.43
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 163 °C
• Punto de fusión (°C): 7°C(lit.)
• Peso molecular: 228.370 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 228.209 Da
• Monoisotopic Mass: 228.209 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 155.000
• 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

Referencias

1. Miao Qiao, Xin Hua, Yongjun Yuan, Xi Cao.  (2023)  Enrichment of EPA and DHA by enzymatic ethanolysis: Effects of lipases from Thermomyces lanuginosus, Rhizomucor miehei, Rhizopus oryzae and Candida antarctica.  JOURNAL OF THE AMERICAN OIL CHEMISTS SOCIETY,      [PMID:] [10.1002/aocs.12800]

2. Zhiwen Ma, Tao Lu, Yali Pan, Yupeng Yuan, Yingqiang Sun.  (2023)  Short alkyl-imidazolium ionic liquids enhanced in-situ transesterification of microalgae.  FUEL,      [PMID:] [10.1016/j.fuel.2023.129828]

3. Junwen Wan, Qian Liu, Changzhong Ma, Bertrand Muhoza, Yaling Huang, Min Sun, Shiqing Song, Chi-Tang Ho.  (2023)  Characteristic flavor fingerprint disclosure of dzo beef in Tibet by applying SAFE-GC-O-MS and HS-GC-IMS technology.  FOOD RESEARCH INTERNATIONAL,      [PMID:36914343] [10.1016/j.foodres.2023.112581]

4. Dan Ding, Zhensheng Shen, Tian Ma, Yabo Sun, Menghan Shi, Tao Lu, Bin Wu, Rafael Luque, Yingqiang Sun.  (2022)  Competition of Dual Roles of Ionic Liquids during In Situ Transesterification of Wet Algae.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.2c03641]

5. Shiqing Song, Feiting Zheng, Xiaoyan Tian, Tao Feng, Lingyun Yao, Min Sun, Lei Shi.  (2022)  Evolution Analysis of Free Fatty Acids and Aroma-Active Compounds during Tallow Oxidation.  MOLECULES,  27  (2): (352).  [PMID:35056666] [10.3390/molecules27020352]

6. Tian Ma, Zhensheng Shen, Huan Li, An Li, Qian Feng, Yingqiang Sun, Shuguang Deng.  (2020)  Effect of H-Bonding on Brønsted Acid Ionic Liquids Catalyzed In Situ Transesterification of Wet Algae.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.0c00730]

7. Huan Li, Yun Zhang, Jiuyi Liu, Zhensheng Shen, An Li, Tian Ma, Qian Feng, Yingqiang Sun.  (2019)  Treatment of high-nitrate wastewater mixtures from MnO2 industry by Chlorella vulgaris.  BIORESOURCE TECHNOLOGY,      [PMID:31344632] [10.1016/j.biortech.2019.121836]

8. Caitao Chen, Juan Ma, Yakun Tang, Xiaohui Li, Guangbo Liu, Hanyao Song, Yingluo He, Noritatsu Tsubaki, Lang Liu, Ting Liu.  (2025)  Efficiently hydrogenolysis of aromatic ether C-O bonds in lignite and model compounds over carbon-coated NiCo bimetallic catalyst.  FUEL,      [PMID:] [10.1016/j.fuel.2025.135109]

9. Jinghan Cui, Wenjie Yu, Qifang Sun, Qiuning Wang, Jinwang Li, Xiali Guo, Yanling Song, Yan Li, Liping Luo.  (2025)  Response of quality differences of winter wheat from different origins to meteorological factors based on metabolomics.  FOOD CHEMISTRY,      [PMID:41391413] [10.1016/j.foodchem.2025.147539]