trans-1,4-Dimethylcyclohexane - ≥95%(GC) , CAS No.2207-04-7

CAS: 2207-04-7 Cat. No.: T161837 Molecular Weight: 112.22 Beilstein Registry Number: 5(4)123 EC Number: 218-622-8

GRADE & PURITY ≥95%(GC)

Synonyms

417GE5869Y | AS-46786 | D89704 | 1,4-Dimethylcyclohexane, trans- | CYCLOHEXANE, 1,4-DIMETHYL-, (E) | D89914 | AKOS015915844 | DTXSID5075284 | Cyclohexane, 1,4-dimethyl-, cis- | MFCD00064174 | cis-p-hexahydroxylene | 1,cis-4-Dimethylcyclohexane | QRMPKOFEU

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

417GE5869Y | AS-46786 | D89704 | 1, 4-Dimethylcyclohexane, trans- | CYCLOHEXANE, 1, 4-DIMETHYL-, (E) | D89914 | AKOS015915844 | DTXSID5075284 | Cyclohexane, 1, 4-dimethyl-, cis- | MFCD00064174 | cis-p-hexahydroxylene | 1, cis-4-Dimethylcyclohexane | QRMPKOFEU

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504752150
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752150
• Canonical Smiles: CC1CCC(CC1)C
• IUPAC Name: 1,4-dimethylcyclohexane
• InChIKey: QRMPKOFEUHIBNM-UHFFFAOYSA-N
• INCHI: 1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3
• Isomeric SMILES: CC1CCC(CC1)C
• Molecular Weight: 112.22
• Beilstein: 5(4)123
• Reaxy-Rn: 969181
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969181&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: Hydrocarbons

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: 1.42
• Flash Point(°F): 6°C(lit.)
• Flash Point(°C): 6°C(lit.)
• Boil Point(°C): 119°C
• Molecular Weight: 112.210 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 112.125 Da
• Monoisotopic Mass: 112.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 48.400
• Isotope Atom Count: 0
• 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

References

1. Yulian Wang, Yahui Peng, Chao Wang, Yao Le, Chengjia Xiong.  (2023)  Bio-inspired structural colors prepared by using hollow mesoporous silica spheres and carbon black.  OPTICAL MATERIALS,      [PMID:] [10.1016/j.optmat.2023.113808]