2,3-Dimethyl-1,3-butadiene (stabilized with BHT) - ≥98%(GC) , CAS No.513-81-5

CAS: 513-81-5 Cat. No.: D155426 Molecular Weight: 82.15 Beilstein Registry Number: 605285 EC Number: 208-172-0

GRADE & PURITY ≥98%(GC)

Synonyms

.BETA.,.GAMMA.-DIMETHYL-.DELTA.-.ALPHA.,.GAMMA.-BUTADIENE | 2,3-DIMETHYL-1,3-BUTADIENE [MI] | 2,3-DIMETHYLBUTA-1,2-DIENE | 2,3-Dimethyl-1,3-butadiene, contains 100 ppm BHT as stabilizer | DTXSID2022046 | 2,3-Dimethyl-1,3-butadiene, 98%, contains 100 ppm B

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

2,3-Dimethyl-1,3-butadiene (DMBD) is a conjugated diene.It undergoes Diels Alder cycloaddition reaction with 2-thio-3-chloroacrylamides under thermal, catalytic and microwave conditions. It undergoes thermal [4+2] cycloaddition reaction with 3-acetyl-, 3-carbamoyl and 3-ethoxycarbonylcoumarins under solvent free conditions.DMBD participates in polymerization reactions in the presence of iron dichloride complexes based catalysts.

Specifications

Synonyms

.BETA., .GAMMA.-DIMETHYL-.DELTA.-.ALPHA., .GAMMA.-BUTADIENE | 2, 3-DIMETHYL-1, 3-BUTADIENE [MI] | 2, 3-DIMETHYLBUTA-1, 2-DIENE | 2, 3-Dimethyl-1, 3-butadiene, contains 100 ppm BHT as stabilizer | DTXSID2022046 | 2, 3-Dimethyl-1, 3-butadiene, 98%, contains 100 ppm B

Specifications & Purity

≥98%(GC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504751971
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751971
• Canonical Smiles: CC(=C)C(=C)C
• IUPAC Name: 2,3-dimethylbuta-1,3-diene
• InChIKey: SDJHPPZKZZWAKF-UHFFFAOYSA-N
• INCHI: 1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3
• Isomeric SMILES: CC(=C)C(=C)C
• WGK Germany: 3
• Molecular Weight: 82.15
• Beilstein: 605285
• Reaxy-Rn: 605285
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605285&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

• Solubility: Miscible with chloroform. Immiscible with water.
• Sensitivity: heat sensitive
• Refractive Index: 1.4380 to 1.4400
• Flash Point(°F): 30.2 °F
• Flash Point(°C): -1°C
• Boil Point(°C): 68-69℃
• Melt Point(°C): -76℃
• Molecular Weight: 82.140 g/mol
• XLogP3: 3.100
• 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: 66.000
• 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

References

1. Guiling Wu, Zhao Wenli, Yang Xinyue, Niu Xiaopo, Guo Zhen, Liu Danni, Wang Qingfa.  (2024)  Optimized Acidic Sites Distribution for Selective Synthesis of Alkylated Decalins over Acid-Treated Ru/HZSM-5.  Russian Journal of Physical Chemistry A,  98  (10): (2219-2232).  [PMID:] [10.1134/S003602442470136X]