Pentaerythritol tetraoleate - Hydroxyl value mgKOH/g: ≤15 , CAS No.19321-40-5

CAS: 19321-40-5 Cat. No.: P305292 Molecular Weight: 1193.93 EC Number: 242-960-5

GRADE & PURITY Hydroxyl value mgKOH/g: ≤15

Synonyms

9-Octadecenoic acid (9Z)-, 2,2-bis[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester | ESTOL 1445 | DTXSID80893371 | PENTAERYTHRITYL TETRAOLEATE [INCI] | Pentaerythrityl tetraoleate | 9-Octadecenoic acid (Z)-, 2,2-bis(((1-oxo-9-octadecenyl)oxy)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

9-Octadecenoic acid (9Z)-, 2, 2-bis[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-1, 3-propanediyl ester | ESTOL 1445 | DTXSID80893371 | PENTAERYTHRITYL TETRAOLEATE [INCI] | Pentaerythrityl tetraoleate | 9-Octadecenoic acid (Z)-, 2, 2-bis(((1-oxo-9-octadecenyl)oxy)

Specifications & Purity

Hydroxyl value mgKOH/g: ≤15

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 488195781
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195781
• Canonical Smiles: CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC
• IUPAC Name: [3-[(Z)-octadec-9-enoyl]oxy-2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate
• InChIKey: QTIMEBJTEBWHOB-PMDAXIHYSA-N
• INCHI: 1S/C77H140O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40H,5-32,41-72H2,1-4H3/b37-33-,38-34-,39-35-,40-36-
• Isomeric SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
• Molecular Weight: 1193.93
• Reaxy-Rn: 11329336
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11329336&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Fatty acid esters Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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(°C): 342.9℃
• Boil Point(°C): 996℃at 760 mmHg
• Molecular Weight: 1193.900 g/mol
• XLogP3: 29.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 72
• Exact Mass: 1193.05 Da
• Monoisotopic Mass: 1193.05 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 85
• Formal Charge: 0
• Complexity: 1330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 4
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1