3-Methyl-1-hexene - ≥96% , CAS No.3404-61-3

CAS: 3404-61-3 Cat. No.: M707182 Molecular Weight: 98.19 Beilstein Registry Number: 1(4)865 EC Number: 222-283-1

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CCCC(C)C=C
• IUPAC Name: 3-methylhex-1-ene
• InChIKey: RITONZMLZWYPHW-UHFFFAOYSA-N
• INCHI: 1S/C7H14/c1-4-6-7(3)5-2/h5,7H,2,4,6H2,1,3H3
• Isomeric SMILES: CCCC(C)C=C
• UN Number: 3295
• Packing Group: II
• Molecular Weight: 98.19
• Beilstein: 1(4)865
• Reaxy-Rn: 1733465
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1733465&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Unsaturated hydrocarbons
      • Subclass Unsaturated aliphatic hydrocarbons

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Unsaturated hydrocarbons
• Subclass: Unsaturated aliphatic hydrocarbons
• Intermediate Tree Nodes: Not available
• Direct Parent: Unsaturated aliphatic hydrocarbons
• Alternative Parents: Alkenes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Unsaturated aliphatic hydrocarbon - Olefin - Alkene - Acyclic olefin - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
• 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: 1.39
• Flash Point(°C): -18°C(lit.)
• Boil Point(°C): 84°C(lit.)
• Molecular Weight: 98.190 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 98.1096 Da
• Monoisotopic Mass: 98.1096 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1