2,2,4-Trimethylpentane-d₁₈ - ≥98 atom% D , CAS No.51685-57-5

CAS: 51685-57-5 Cat. No.: T472022 Fórmula: (CD₃)₂CDCD₂C(CD₃)₃ Peso molecular: 132.34 Número CE: 687-201-2

GRADE & PURITY ≥98 atom% D

Synonyms

2,2,4-Trimethylpentane-d18 | 1,1,1,2,3,3,5,5,5-nonadeuterio-2,4,4-tris(trideuteriomethyl)pentane | 2,2,4-Trimethylpentane-d18, 98 atom % D | perdeutero isooctane | DTXSID50583757 | D98024 | AKOS015912756 | 2,2,4-Tris[(~2~H_3_)methyl](~2~H_9_)pentane

Storage

Room temperature

Specifications

Sinónimos

2,2,4-Trimethylpentane-d18 | 1,1,1,2,3,3,5,5,5-nonadeuterio-2,4,4-tris(trideuteriomethyl)pentane | 2,2,4-Trimethylpentane-d18, 98 atom % D | perdeutero isooctane | DTXSID50583757 | D98024 | AKOS015912756 | 2,2,4-Tris[(~2~H_3_)methyl](~2~H_9_)pentane

Especificações e pureza

≥98 atom% D

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98 atom% D

Nomes e identificadores

• Sorrisos canónicos: CC(C)CC(C)(C)C
• IUPAC Name: 1,1,1,2,3,3,5,5,5-nonadeuterio-2,4,4-tris(trideuteriomethyl)pentane
• InChIKey: NHTMVDHEPJAVLT-FKVAJJEHSA-N
• INCHI: 1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3/i1D3,2D3,3D3,4D3,5D3,6D2,7D
• SMILES isoméricas: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
• Número UN: 1262
• Peso molecular: 132.34
• Reaxy-Rn: 1696876
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1696876&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Classe Saturated hydrocarbons
      • Subclass Alkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Classe: Saturated hydrocarbons
• Subclass: Alkanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Branched alkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched alkane - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
• 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

Propriedades químicas e físicas

• Índice de refração: n20/D 1.387 (lit.)
• Ponto de inflamação (°F): 10.4 °F
• Ponto de inflamação (°C): -12.00 °C
• Ponto de ebulição (°C): 98-99℃ (lit.)
• Ponto de fusão (°C): -107℃ (lit.)
• Peso molecular: 132.340 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 132.254 Da
• Monoisotopic Mass: 132.254 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 54.900
• Isotope Atom Count: 18
• 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