1,1-Dimethyl-4-methylidenecyclohexane - ≥98% , CAS No.6007-96-1

CAS: 6007-96-1 Cat. No.: D1322440 Molecular Weight: 124.23 EC Number: 958-875-8 PubChem CID: 572964

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(CCC(=C)CC1)C
• IUPAC Name: 1,1-dimethyl-4-methylidenecyclohexane
• InChIKey: PRRXIEFNGOETTR-UHFFFAOYSA-N
• INCHI: 1S/C9H16/c1-8-4-6-9(2,3)7-5-8/h1,4-7H2,2-3H3
• Isomeric SMILES: CC1(CCC(=C)CC1)C
• PubChem CID: 572964
• Molecular Weight: 124.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Unsaturated hydrocarbons
      • Subclass Branched unsaturated hydrocarbons

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Unsaturated hydrocarbons
• Subclass: Branched unsaturated hydrocarbons
• Intermediate Tree Nodes: Not available
• Direct Parent: Branched unsaturated hydrocarbons
• Alternative Parents: Cyclic olefins Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Branched unsaturated hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Olefin - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
• 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

• Molecular Weight: 124.220 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 124.125 Da
• Monoisotopic Mass: 124.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 108.000
• 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