Antioxidant 412S - Reagent grade , CAS No.29598-76-3

CAS: 29598-76-3 Cat. No.: A303356 Molecular Weight: 1161.94 EC Number: 249-720-9

GRADE & PURITY Reagent Grade

Synonyms

29598-76-3|2,2-BIS[[3-(DODECYLTHIO)-1-OXOPROPOXY]METHYL]PROPANE-1,3-DIYL BIS[3-(DODECYLTHIO)PROPIONATE]|Neopentanetetrayl 3-(dodecylthio)propionate|6P17RRS98U|Propionic acid, 3-(dodecylthio)-, neopentanetetrayl ester|[3-(3-dodecylsulfanylpropanoyloxy)-2,2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

29598-76-3 | 2, 2-BIS[[3-(DODECYLTHIO)-1-OXOPROPOXY]METHYL]PROPANE-1, 3-DIYL BIS[3-(DODECYLTHIO)PROPIONATE] | Neopentanetetrayl 3-(dodecylthio)propionate | 6P17RRS98U | Propionic acid, 3-(dodecylthio)-, neopentanetetrayl ester | [3-(3-dodecylsulfanylpropanoyloxy)-2, 2

Specifications & Purity

Reagent grade

Storage

Room temperature

Shipped In

Normal

Grade

Reagent Grade

Names and Identifiers

• Pubchem Sid: 488187674
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187674
• Canonical Smiles: CCCCCCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCCCCCC)(COC(=O)CCSCCCCCCCCCCCC)COC(=O)CCSCCCCCCCCCCCC
• IUPAC Name: [3-(3-dodecylsulfanylpropanoyloxy)-2,2-bis(3-dodecylsulfanylpropanoyloxymethyl)propyl] 3-dodecylsulfanylpropanoate
• InChIKey: VSVVZZQIUJXYQA-UHFFFAOYSA-N
• INCHI: 1S/C65H124O8S4/c1-5-9-13-17-21-25-29-33-37-41-49-74-53-45-61(66)70-57-65(58-71-62(67)46-54-75-50-42-38-34-30-26-22-18-14-10-6-2,59-72-63(68)47-55-76-51-43-39-35-31-27-23-19-15-11-7-3)60-73-64(69)48-56-77-52-44-40-36-32-28-24-20-16-12-8-4/h5-60H2,1-4H3
• Isomeric SMILES: CCCCCCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCCCCCC)(COC(=O)CCSCCCCCCCCCCCC)COC(=O)CCSCCCCCCCCCCCC
• Molecular Weight: 1161.94
• Reaxy-Rn: 3645312
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3645312&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: Carboxylic acid esters Sulfenyl compounds Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Carboxylic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - 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

• Melt Point(°C): 48-53℃
• Molecular Weight: 1161.900 g/mol
• XLogP3: 24.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 68
• Exact Mass: 1160.82 Da
• Monoisotopic Mass: 1160.82 Da
• Topological Polar Surface Area: 206.000 Ų
• Heavy Atom Count: 77
• Formal Charge: 0
• Complexity: 1080.000
• 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