2-Methoxyethyl 12-hydroxyoctadecanoate - ≥97% , CAS No.6641-84-5

CAS: 6641-84-5 Cat. No.: M1047572 Molecular Weight: 358.6 PubChem CID: 222095

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCCCC(CCCCCCCCCCC(=O)OCCOC)O
• IUPAC Name: 2-methoxyethyl 12-hydroxyoctadecanoate
• InChIKey: LKTMQTARNSGNGM-UHFFFAOYSA-N
• INCHI: 1S/C21H42O4/c1-3-4-5-12-15-20(22)16-13-10-8-6-7-9-11-14-17-21(23)25-19-18-24-2/h20,22H,3-19H2,1-2H3
• Isomeric SMILES: CCCCCCC(CCCCCCCCCCC(=O)OCCOC)O
• PubChem CID: 222095
• Molecular Weight: 358.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty alcohols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohols
• Alternative Parents: Fatty acid esters Secondary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol - Fatty acid ester - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
• 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: 358.600 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 20
• Exact Mass: 358.308 Da
• Monoisotopic Mass: 358.308 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 281.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1