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

CAS: 51685-57-5 Cat. No.: T472022 Formule: (CD₃)₂CDCD₂C(CD₃)₃ Poids moléculaire: 132.34 Numéro 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

Synonymes

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

Spécifications et pureté

≥98 atom% D

Conditions de stockage de stockage

Room temperature

Pureté

≥98 atom% D

Noms et identifiants

• Sourires canoniques: 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
• Isomères SMILES: [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]
• Numéro ONU: 1262
• Poids moléculaire: 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
• Description: 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

Propriétés chimiques et physiques

• Indice de réfraction: n20/D 1.387 (lit.)
• Point d'éclair (°F): 10.4 °F
• Point d'éclair (°C): -12.00 °C
• Point d'ébullition (°C): 98-99℃ (lit.)
• Point de fusion (°C): -107℃ (lit.)
• Poids moléculaire: 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