Triethanolamine dioleate - ≥98% , CAS No.54999-00-7

CAS: 54999-00-7 Cat. No.: T988542 分子式: C₄₂H₇₉NO₅ 分子量: 678.1 PubChem CID: 6437403

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

カノニカル・スマイル

CCCCCCCCC=CCCCCCCCC(=O)OCCN(CCO)CCOC(=O)CCCCCCCC=CCCCCCCCC

IUPAC Name

2-[2-hydroxyethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate

InChIKey

LKJAFAGFOFGLLS-CLFAGFIQSA-N

INCHI

1S/C42H79NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)47-39-36-43(35-38-44)37-40-48-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44H,3-16,21-40H2,1-2H3/b19-17-,20-18-

異性体SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCO

PubChem CID

6437403

分子量

678.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Trialkylamines Carboxylic acid esters Amino acids and derivatives 1,2-aminoalcohols Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - 1,2-aminoalcohol - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Alkanolamine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alcohol - Primary alcohol - Amine - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

化学的性質と物理的性質

• 分子量: 678.100 g/mol
• XLogP3: 14.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 40
• Exact Mass: 677.596 Da
• Monoisotopic Mass: 677.596 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 680.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 54999-00-7, the molecular formula is C42H79NO5, and the molecular weight is 678.1 g/mol. InChIKey LKJAFAGFOFGLLS-CLFAGFIQSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.