3-Methyl-1,3-pentadiene (cis- and trans- mixture) - ≥99%(GC) , CAS No.4549-74-0

CAS: 4549-74-0 Cat. No.: M158222 Molecular Weight: 82.15 Beilstein Registry Number: 1(1)118 EC Number: 628-214-5

GRADE & PURITY ≥99%(GC)

Synonyms

trans-3-Methyl-1,3-Pentadiene | AKOS015916512 | (E)-3-Methyl-1,3-pentadiene | 1,3-pentadiene, 3-methyl-, (3E)- | 3-METHYL-1,3-PENTADIENE | 3-Methyl-1,3-pentadiene, (3E)- | (3E)-3-methylpenta-1,3-diene | BOGRNZQRTNVZCZ-AATRIKPKSA-N | (3Z)-3-Methyl-1,3-pent

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

trans-3-Methyl-1, 3-Pentadiene | AKOS015916512 | (E)-3-Methyl-1, 3-pentadiene | 1, 3-pentadiene, 3-methyl-, (3E)- | 3-METHYL-1, 3-PENTADIENE | 3-Methyl-1, 3-pentadiene, (3E)- | (3E)-3-methylpenta-1, 3-diene | BOGRNZQRTNVZCZ-AATRIKPKSA-N | (3Z)-3-Methyl-1, 3-pent

Specifications & Purity

≥99%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%(GC)

Names and Identifiers

• Canonical Smiles: CC=C(C)C=C
• IUPAC Name: (3E)-3-methylpenta-1,3-diene
• InChIKey: BOGRNZQRTNVZCZ-AATRIKPKSA-N
• INCHI: 1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3/b6-5+
• Isomeric SMILES: C/C=C(\C)/C=C
• WGK Germany: 3
• Molecular Weight: 82.15
• Beilstein: 1(1)118
• Reaxy-Rn: 1731554
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1731554&ln=

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: Alkadienes Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched unsaturated hydrocarbon - Alkadiene - Unsaturated aliphatic hydrocarbon - Olefin - Acyclic olefin - Aliphatic acyclic 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

• Sensitivity: Air Sensitive,Heat Sensitive
• Refractive Index: 1.45
• Flash Point(°F): -20.2 °F
• Flash Point(°C): -28°C(lit.)
• Boil Point(°C): 77°C
• Molecular Weight: 82.140 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 82.0783 Da
• Monoisotopic Mass: 82.0783 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 68.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1