Irganox 5057 - Reagent grade , CAS No.68411-46-1

CAS: 68411-46-1 Cat. No.: A304374 Molecular Weight: 393.55 EC Number: 270-128-1 PubChem CID: 6455945

GRADE & PURITY Reagent Grade

Synonyms

68411-46-1|N-phenylaniline;2,4,4-trimethylpent-1-ene|Antioxidant 5057|Benzenamine, N-phenyl-,reaction products with 2,4,4-trimethylpentene|EC 270-128-1|EINECS 270-128-1|SCHEMBL164595|FT-0698829

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

68411-46-1 | N-phenylaniline;2, 4, 4-trimethylpent-1-ene | Antioxidant 5057 | Benzenamine, N-phenyl-, reaction products with 2, 4, 4-trimethylpentene | EC 270-128-1 | EINECS 270-128-1 | SCHEMBL164595 | FT-0698829

Specifications & Purity

Reagent grade

Storage

Room temperature

Shipped In

Normal

Grade

Reagent Grade

Names and Identifiers

• Pubchem Sid: 488195827
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195827
• Canonical Smiles: CC(=C)CC(C)(C)C.C1=CC=C(C=C1)NC2=CC=CC=C2
• IUPAC Name: N-phenylaniline;2,4,4-trimethylpent-1-ene
• InChIKey: NRBLRTXFXBXILY-UHFFFAOYSA-N
• INCHI: 1S/C12H11N.C8H16/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2)6-8(3,4)5/h1-10,13H;1,6H2,2-5H3
• Isomeric SMILES: CC(=C)CC(C)(C)C.C1=CC=C(C=C1)NC2=CC=CC=C2
• PubChem CID: 6455945
• Molecular Weight: 393.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Primary aromatic amines Branched unsaturated hydrocarbons Secondary amines Unsaturated aliphatic hydrocarbons Organopnictogen compounds Olefins Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Aniline or substituted anilines - Primary aromatic amine - Branched unsaturated hydrocarbon - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon derivative - Organonitrogen compound - Olefin - Amine - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 281.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 281.214 Da
• Monoisotopic Mass: 281.214 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 199.000
• 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: 2

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