tert-Butylcyclohexane - ≥99%(GC) , CAS No.3178-22-1

CAS: 3178-22-1 Cat. No.: I135611 Molecular Weight: 140.27 Beilstein Registry Number: 5(1)20 EC Number: 221-652-4

GRADE & PURITY ≥99%(GC)

Synonyms

1-tert-Butylcyclohexane | 4-t-butylcyclohexane | DTXSID80185642 | InChI=1/C10H20/c1-10(2,3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H | t-butyl cyclohexane | B0823 | NSC 73719 | F17044 | NSC73719 | NSC-73719 | Cyclohexane, tert-butyl- | Cyclohexane, t-butyl- | J-018537

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

1-tert-Butylcyclohexane | 4-t-butylcyclohexane | DTXSID80185642 | InChI=1/C10H20/c1-10(2, 3)9-7-5-4-6-8-9/h9H, 4-8H2, 1-3H | t-butyl cyclohexane | B0823 | NSC 73719 | F17044 | NSC73719 | NSC-73719 | Cyclohexane, tert-butyl- | Cyclohexane, t-butyl- | J-018537

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 488182482
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182482
• Canonical Smiles: CC(C)(C)C1CCCCC1
• IUPAC Name: tert-butylcyclohexane
• InChIKey: XTVMZZBLCLWBPM-UHFFFAOYSA-N
• INCHI: 1S/C10H20/c1-10(2,3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
• Isomeric SMILES: CC(C)(C)C1CCCCC1
• RTECS: GU9384375
• UN Number: 3295
• Packing Group: III
• Molecular Weight: 140.27
• Beilstein: 5(1)20
• Reaxy-Rn: 1900578
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1900578&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: 1.45
• Flash Point(°C): 42°C(lit.)
• Boil Point(°C): 171 °C
• Molecular Weight: 140.270 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 140.157 Da
• Monoisotopic Mass: 140.157 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 91.100
• 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. Zunchun Wu, Ruhong Li, Shuoqing Zhang, Ling lv, Tao Deng, Hao Zhang, Ruixin Zhang, Jiangjiang Liu, Shouhong Ding, Liwu Fan, Lixin Chen, Xiulin Fan.  (2022)  Deciphering and modulating energetics of solvation structure enables aggressive high-voltage chemistry of Li metal batteries.  Chem,      [PMID:] [10.1016/j.chempr.2022.10.027]