Methyl behenate - analytical standard , CAS No.929-77-1

CAS: 929-77-1 Cat. No.: M107375 분자식: C₂₃H₄₆O₂ 분자량: 354.61 Beilstein Registry Number: 1795150 EC 번호: 213-207-8

GRADE & PURITY Analytical standard

Synonyms

Docosanoic acid methyl ester | C444918B-ABDE-4650-8507-DA7E3AAC54EB | CHEBI:143586 | Methyl behenate | Behenic acid methyl ester | HSDB 2724 | 04KBO9R771 | DOCOSANOIC ACID,METHYL ESTER | AKOS015851589 | Methyl docosanoate | C22 FAME | NSC158426 | NSC-1584

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

Docosanoic acid methyl ester | C444918B-ABDE-4650-8507-DA7E3AAC54EB | CHEBI:143586 | Methyl behenate | Behenic acid methyl ester | HSDB 2724 | 04KBO9R771 | DOCOSANOIC ACID,METHYL ESTER | AKOS015851589 | Methyl docosanoate | C22 FAME | NSC158426 | NSC-1584

사양 및 순도

analytical standard

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

분석 표준물질

이름과 식별자

• Pubchem Sid: 508813344
• 정식 스마일: CCCCCCCCCCCCCCCCCCCCCC(=O)OC
• IUPAC Name: methyl docosanoate
• InChIKey: QSQLTHHMFHEFIY-UHFFFAOYSA-N
• INCHI: 1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3
• 이성체 SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC
• WGK 독일: 1
• 분자량: 354.61
• Beilstein: 1795150
• Reaxy-Rn: 1795147
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1795147&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

• 발화점(°F): >235.4 °F
• 발화점(°C): >113 °C
• 끓는점(°C): 393°C
• 녹는점(°C): 54-56°C
• 분자량: 354.600 g/mol
• XLogP3: 11.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 21
• Exact Mass: 354.35 Da
• Monoisotopic Mass: 354.35 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 263.000
• 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

1. Shizhuang Weng, Zhaojie Chu, Manqin Wang, Kaixuan Han, Gongqin Zhu, Cunchuan Liu, Xinhua Li, Linsheng Huang.  (2021)  Reflectance spectroscopy with operator difference for determination of behenic acid in edible vegetable oils by using convolutional neural network and polynomial correction.  FOOD CHEMISTRY,      [PMID:34343814] [10.1016/j.foodchem.2021.130668]

2. Ijaz Hira, Sun Shangde.  (2024)  Enzymatic synthesis of novel structured lipids with tiger nut oil: optimized by response surface methodology.  Biomass Conversion and Biorefinery,      [PMID:] [10.1007/s13399-024-06053-8]

3. Xi Liu, Delong Hou, Demeng Liu, Siyu Pan, Jun Yan, Qi Zeng, Yi Chen.  (2025)  α-Methyl Esterification of Natural Fatty Acid Methyl Esters Directly with CO2.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.5c02568]

4. Hira Ijaz, Shangde Sun, Gholamreza Abdi, Rana Muhammad Aadil.  (2025)  Production of one novel low-calorie structured lipid using tiger nut oil by enzymatic transesterification.  Applied Food Research,      [PMID:] [10.1016/j.afres.2025.100944]

5. 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]