Methylcyclohexane-d₁₄ - ≥99.5 atom% D , CAS No.10120-28-2

CAS: 10120-28-2 Cat. No.: M118385 Molecular Weight: 112.27 EC Number: 233-325-3

GRADE & PURITY ≥99.5 atom% D

Synonyms

1-(~2~H_3_)Methyl(~2~H_11_)cyclohexane | DTXSID80905983 | Cyclohexane-1,1,2,2,3,3,4,4,5,5,6-d11,6-(methyl-d3)- | Cyclohexane-1,1,2,2,3,3,4,4,5,5,6-d11, 6-(methyl-d3)- | AKOS015904074 | AS-75601 | Cyclohexane-d11, methyl-d3- | J-000337 | D97998 | EINECS 23

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-(~2~H_3_)Methyl(~2~H_11_)cyclohexane | DTXSID80905983 | Cyclohexane-1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6-d11, 6-(methyl-d3)- | Cyclohexane-1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6-d11, 6-(methyl-d3)- | AKOS015904074 | AS-75601 | Cyclohexane-d11, methyl-d3- | J-000337 | D97998 | EINECS 23

Specifications & Purity

≥99.5 atom% D

Storage

Room temperature

Shipped In

Normal

Purity

≥99.5 atom% D

Names and Identifiers

• Pubchem Sid: 504759141
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759141
• Canonical Smiles: CC1CCCCC1
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-(trideuteriomethyl)cyclohexane
• InChIKey: UAEPNZWRGJTJPN-OBYKGMMLSA-N
• INCHI: 1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D
• Isomeric SMILES: [2H]C1(C(C(C(C(C1([2H])[2H])([2H])[2H])([2H])C([2H])([2H])[2H])([2H])[2H])([2H])[2H])[2H]
• WGK Germany: 3
• Alternate CAS: 108-87-2 (Unlabeled)
• UN Number: 2296
• Molecular Weight: 112.27
• Reaxy-Rn: 505972
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=505972&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Saturated hydrocarbons
• Subclass: Cycloalkanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloalkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cycloalkane - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
• 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

• Refractive Index: 1.4189
• Flash Point(°F): 24.8 °F
• Flash Point(°C): -4°C
• Boil Point(°C): 101°C
• Melt Point(°C): -126°C
• Molecular Weight: 112.270 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 112.197 Da
• Monoisotopic Mass: 112.197 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 42.000
• 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