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

CAS: 3404-61-3 Cat. No.: M707182 Formule: C₇H₁₄ Poids moléculaire: 98.19 Beilstein Registry Number: 1(4)865 Numéro CE: 222-283-1

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥96%

Noms et identifiants

• Pubchem Sid: 528758981
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528758981
• Sourires canoniques: 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
• Isomères SMILES: CCCC(C)C=C
• Numéro ONU: 3295
• Groupe d'emballage: II
• Poids moléculaire: 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
    • Classe Unsaturated hydrocarbons
      • Subclass Unsaturated aliphatic hydrocarbons

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Classe: 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.39
• Point d'éclair (°C): -18°C(lit.)
• Point d'ébullition (°C): 84°C(lit.)
• Poids moléculaire: 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