25294-38-6

Basic information

• Product Name: (~2~H_4_)butatriene
• CAS NO: 25294-38-6
• Molecular Formula: C₄H₄
• Molecular Weight: 56.0992
• Mol File: 25294-38-6.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 42.3°C at 760 mmHg
• Density: 0.634g/cm³
• Vapor Pressure: 407mmHg at 25°C
• Refractive Index: 1.368
• CAS DataBase Reference: (~2~H_4_)butatriene(CAS DataBase Reference)
• NIST Chemistry Reference: (~2~H_4_)butatriene(25294-38-6)
• EPA Substance Registry System: (~2~H_4_)butatriene(25294-38-6)

Safety Data

• Hazardous Substances Data: 25294-38-6(Hazardous Substances Data)

Upstream product

• 96913-83-6 5-(2,2,5,5-tetradeuteriocyclopentylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione 

Relevant articles and documents

An Experimental and Theoretical Evaluation of the Intramolecular Reactions of Cyclohexyne

The intramolecular reactions of cyclohexyne (1a) have been explored theoretically by using ab initio calculations at the Mp2/6-31G* level and experimentally by examining the ring expansion of cyclopentylidenecarbene (2a) at elevated temperatures.The calculations indicate that 1a is more stable than 2a by 19.0 kcal/mol and that the barrier for 1a -> 2a is 26.4 kcal/mol.Carbene 2a can rearrange to bicyclohex-5-ene and thence to cyclohexadiene with a barrier of 38.9 kcal/mol.A higher energy reaction of 1a is cleavage to ethylene and butatriene in a retro-Diels-Alder reaction, which is calculated to have a barrier of 46.8 kcal/mol.This retro-Diels-Alder reaction is observed experimentally when 2a is generated by the pyrolysis of the cyclopentylidene adduct of Meldrum's acid.