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

CAS: 78-23-9 Cat. No.: P479496 Molecular Weight: 402.61 EC Number: 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

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

Specifications & Purity

Reagent grade

Storage

Room temperature

Grade

Reagent Grade

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
• PubChem CID: 60973
• Molecular Weight: 402.61

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: 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
• 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

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 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