Eicosane-d₄₂ - ≥98 atom% D,≥97% , CAS No.62369-67-9

CAS: 62369-67-9 Cat. No.: E472141 Formula: C₂₀D₄₂ Molecular Weight: 324.81

GRADE & PURITY ≥98 atom% D,≥97%

Synonyms

Eicosane-d42, 98 atom % D, 98% (CP) | (~2~H_42_)Icosane | n-Eicosane (d42) | DEUTERATED EICOSANE | 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-dotetracontadeuterioicosane | AKOS015915780 | DTX

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

Eicosane-d42, 98 atom % D, 98% (CP) | (~2~H_42_)Icosane | n-Eicosane (d42) | DEUTERATED EICOSANE | 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-dotetracontadeuterioicosane | AKOS015915780 | DTX

Specifications & Purity

≥98 atom% D,≥97%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Purity

≥98 atom% D,≥97%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCCCC
• IUPAC Name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-dotetracontadeuterioicosane
• InChIKey: CBFCDTFDPHXCNY-ILDSYVRBSA-N
• INCHI: 1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2,17D2,18D2,19D2,20D2
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
• Alternate CAS: 112-95-8(unlabelled)
• Molecular Weight: 324.81
• Reaxy-Rn: 1700722
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1700722&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Saturated hydrocarbons

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Saturated hydrocarbons
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Saturated hydrocarbons
• Alternative Parents: Not available
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Saturated hydrocarbon - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes.
• 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

• Sensitivity: Light sensitive；Moisture sensitive
• x_boil_point_char: 220℃/30mmHg (lit.)
• x_melt_point_char: 36-38℃ (lit.)
• Molecular Weight: 324.800 g/mol
• XLogP3: 10.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 17
• Exact Mass: 324.592 Da
• Monoisotopic Mass: 324.592 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 132.000
• Isotope Atom Count: 42
• 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