pentaerythritol monostearate - Reagent grade , CAS No.78-23-9

CAS: 78-23-9 Cat. No.: P479496 Peso molecular: 402.61 Número EC: 201-096-9 PubChem CID: 60973

GRADE & PURITY Reagent Grade

Synonyms

Pentaerythritol stearate | DTXSID0052675 | pentaerythritol monostearate, AldrichCPR | pentaerythrityl stearate | Octadecanoic acid,2-bis(hydroxymethyl)propyl ester | PENTAERYTHRITYL STEARATE [INCI] | AI3-14764 | Gruenau S | TXQVDVNAKHFQPP-UHFFFAOYSA-N | E

Storage

Room temperature

Specifications

Sinónimos

Pentaerythritol stearate | DTXSID0052675 | pentaerythritol monostearate, AldrichCPR | pentaerythrityl stearate | Octadecanoic acid, 2-bis(hydroxymethyl)propyl ester | PENTAERYTHRITYL STEARATE [INCI] | AI3-14764 | Gruenau S | TXQVDVNAKHFQPP-UHFFFAOYSA-N | E

Especificaciones y pureza

Reagent grade

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Reagent Grade

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
• IUPAC Name: [3-hydroxy-2,2-bis(hydroxymethyl)propyl] octadecanoate
• InChIKey: TXQVDVNAKHFQPP-UHFFFAOYSA-N
• INCHI: 1S/C23H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)28-21-23(18-24,19-25)20-26/h24-26H,2-21H2,1H3
• Isómeros SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
• PubChem CID: 60973
• Peso molecular: 402.61

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de inflamación (°F): Not applicable
• Punto de inflamación (°C): Not applicable
• Peso molecular: 402.600 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 22
• Exact Mass: 402.335 Da
• Monoisotopic Mass: 402.335 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 334.000
• 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