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

CAS: 1731-88-0 Cat. No.: M138372 분자식: C₁₄H₂₈O₂ 분자량: 228.37 Beilstein Registry Number: 1769700 EC 번호: 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

동의어

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

사양 및 순도

analytical standard, ≥99.5%(GC)

보관 조건

Room temperature

배송

Normal

등급

분석 표준물질

작업 유형

INHIBITOR

순수함

≥99.5%(GC)

이름과 식별자

• Pubchem Sid: 528770212
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528770212
• 정식 스마일: 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
• 이성체 SMILES: CCCCCCCCCCCCC(=O)OC
• WGK 독일: 3
• 분자량: 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
    • 분류 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 굴절률: 1.43
• 발화점(°F): 235.4 °F
• 발화점(°C): 113 °C
• 끓는점(°C): 163 °C
• 녹는점(°C): 7°C(lit.)
• 분자량: 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

참고 문헌

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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]

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