2-Methylpentane-d₁₄ - ≥98 atom% D , CAS No.284487-65-6

CAS: 284487-65-6 Cat. No.: M471980 Formula: CD₃CD₂CD₂CD(CD₃)₂ Molecular Weight: 100.26 EC Number: 693-192-6

GRADE & PURITY ≥98 atom% D

Synonyms

1,1,1,2,2,3,3,4,5,5,5-undecadeuterio-4-(trideuteriomethyl)pentane | D98612 | 2-(?H?)methyl(?H??)pentane | 2-(~2~H_3_)Methyl(~2~H_11_)pentane | 2-Methylpentane-d14, 98 atom % D | J-017084 | DTXSID70583911 | 2-Methylpentane-d14

Storage

Room temperature

Specifications

Synonyms

1,1,1,2,2,3,3,4,5,5,5-undecadeuterio-4-(trideuteriomethyl)pentane | D98612 | 2-(?H?)methyl(?H??)pentane | 2-(~2~H_3_)Methyl(~2~H_11_)pentane | 2-Methylpentane-d14, 98 atom % D | J-017084 | DTXSID70583911 | 2-Methylpentane-d14

Specifications & Purity

≥98 atom% D

Storage

Room temperature

Purity

≥98 atom% D

Names and Identifiers

• Canonical Smiles: CCCC(C)C
• IUPAC Name: 1,1,1,2,2,3,3,4,5,5,5-undecadeuterio-4-(trideuteriomethyl)pentane
• InChIKey: AFABGHUZZDYHJO-YSWKHMAKSA-N
• INCHI: 1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
• UN Number: 1208
• Molecular Weight: 100.26
• Reaxy-Rn: 1730735
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730735&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: 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

Chemical and Physical Properties

• x_refractive_index: n20/D 1.371 (lit.)
• x_flash_point_drop_fahrenheit: 19.4 °F
• x_flash_point_drop_centigrade: -7.00 °C
• x_boil_point_char: 62℃ (lit.)
• Molecular Weight: 100.260 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 100.197 Da
• Monoisotopic Mass: 100.197 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 21.200
• Isotope Atom Count: 14
• 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