68036-47-5

Basic information

• Product Name: -Butyrolactone-5,5,-d2
• Synonyms: -Butyrolactone-5,5,-d2;1,4-Butanolide-d2;1-Oxacyclopentan-2-one-d2;2,3,4,5-Tetrahydro-2-furanone-d2;2-Oxotetrahydrofuran-d2;Dihydro-2(3H)-furanone-d2;γ-Butyryllactone-d2;γ-Hydroxybutyric Acid Lactone-d2
• CAS NO: 68036-47-5
• Molecular Formula: C4H4D2O2
• Molecular Weight: 88.101563556
• Product Categories: Intermediate;Isotope Labeled Compounds;Heterocycles;Isotope Labelled Compounds
• Mol File: 68036-47-5.mol
• Article Data: 5

Chemical Properties

• Boiling Point: 44°C
• Flash Point: 80.906°C
• Appearance: /
• Density: 1.155g/cm³
• Vapor Pressure: 0.27mmHg at 25°C
• Refractive Index: 1.442
• CAS DataBase Reference: -Butyrolactone-5,5,-d2(CAS DataBase Reference)
• NIST Chemistry Reference: -Butyrolactone-5,5,-d2(68036-47-5)
• EPA Substance Registry System: -Butyrolactone-5,5,-d2(68036-47-5)

Safety Data

• Hazardous Substances Data: 68036-47-5(Hazardous Substances Data)

Usage

Uses

Solvent for polyacrylonitrile, cellulose acetate, methyl methacrylate polymers, polystyrene. Constituent of paint removers, textile aids, drilling oils.

InChI:InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2/i3D2

Upstream product

• 108-30-5 succinic acid anhydride 
• 110-15-6 succinic acid 

Relevant articles and documents

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Lactone enol cation-radicals: Gas-phase generation, structure, energetics, and reactivity of the ionized enol of butane-4-lactone

The cation-radical of 2-hydroxyoxol-2-ene (1+?) represents the first lactone enol ion whose structure and gas-phase ion chemistry have been studied by experiment and theory. Ion 1+? was generated by the McLafferty rearrangement in ionized 2-acetylbutane-4-lactone and characterized by accurate mass measurements, isotope labeling, metastable ion and collisionally activated dissociation (CAD) spectra. Metastable 1+? undergoes competitive losses of H-4 and CO that show interesting deuterium and 13C isotope effects. The elimination of CO from metastable 1+? shows a bimodal distribution of kinetic energy release and produces ?CH2CH2CH=OH+ (14+?) and CH3CH=CHOH+? (15+?) in ratios which are subject to deuterium isotope effects. Ab initio calculations at the G2(MP2) level of theory show that 1+? is 105 kJ mol-1 more stable than its oxo form, [butane-4-lactonel]+?(2+?). The elimination of CO from 1+? involves multiple isomerizations by hydrogen migrations and proceeds through ion-molecule complexes of CO with 14+? and 15+?. In addition, CO is calculated to catalyze an exothermic isomerization 14+? → 15+? in the ion-molecule complexes. Multiple consecutive hydrogen migrations in metastable 1+?, as modeled by RRKM calculations on the G2(MP2) potential energy surface, explain the unusual deuterium kinetic isotope effects on the CO elimination. Copyright

4-HYDROXYBUTYRIC ACID DEUTERATED ANALOGS

This invention relates to novel derivatives of 4-hydroxybutyric acid and prodrugs thereof, and pharmaceutically acceptable salts of the foregoing. This invention also provides pharmaceutical compositions comprising a compound of this invention and the use of such compositions in methods of treating narcolepsy, fibromyalgia, other disorders or conditions that are beneficially treated by improving nocturnal sleep or by administering sodium oxybate.