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

CAS: 54999-00-7 Cat. No.: T988542 Molecular Weight: 678.1 PubChem CID: 6437403

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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-
• Isomeric SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCO
• PubChem CID: 6437403
• Molecular Weight: 678.1

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 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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