1-Methyldicyclopentadiene - ≥90%, total of isomer , CAS No.16327-42-7

CAS: 16327-42-7 Cat. No.: M157978 Molecular Weight: 146.23 EC Number: 678-611-2

GRADE & PURITY ≥90%, total of isomer

Synonyms

3a,4,7,7a-Tetrahydro-4,7-methano-1-methyl-1H-indene | DTXSID60601552 | M0910 | BS-43906 | 4,7-Methano-1H-indene, 3a,4,7,7a-tetrahydro-1-methyl- | 1-methyl dicyclopentadiene | FT-0694774 | 5-methyltricyclo[5.2.1.02,6]deca-3,8-diene | 1-Methyldicyclopentadi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3a, 4, 7, 7a-Tetrahydro-4, 7-methano-1-methyl-1H-indene | DTXSID60601552 | M0910 | BS-43906 | 4, 7-Methano-1H-indene, 3a, 4, 7, 7a-tetrahydro-1-methyl- | 1-methyl dicyclopentadiene | FT-0694774 | 5-methyltricyclo[5.2.1.02, 6]deca-3, 8-diene | 1-Methyldicyclopentadi

Specifications & Purity

≥90%, total of isomer

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1C=CC2C1C3CC2C=C3
• IUPAC Name: 5-methyltricyclo[5.2.1.02,6]deca-3,8-diene
• InChIKey: VRLWYYZVFNNMET-UHFFFAOYSA-N
• INCHI: 1S/C11H14/c1-7-2-5-10-8-3-4-9(6-8)11(7)10/h2-5,7-11H,6H2,1H3
• Isomeric SMILES: CC1C=CC2C1C3CC2C=C3
• Molecular Weight: 146.23
• Reaxy-Rn: 2553280
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2553280&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Polycyclic hydrocarbons

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Polycyclic hydrocarbons
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polycyclic hydrocarbons
• Alternative Parents: Cyclic olefins Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Polycyclic hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.
• 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: 1.5
• Flash Point(°C): 54 °C
• Molecular Weight: 146.230 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 146.11 Da
• Monoisotopic Mass: 146.11 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 236.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1