(2H6)oxolan-2-one

• ChemBase ID: 147835
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: C1C(=O)OCC1
• Canonical SMILES: O=C1CCCO1
• InChI: InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2
• InChIKey: YEJRWHAVMIAJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₆)oxolan-2-one
• IUPAC Traditional name: (^2H₆)oxolan-2-one
• Synonyms: Dihydro-2(3H)-furanone-d6; 1,4-Butanolide-d6; 1-Oxacyclopentan-2-one-d6; 2,3,4,5-Tetrahydro-2-furanone-d6; 2-Oxotetrahydrofuran-d6; γ-Butyryllactone-d6; γ-Hydroxybutyric Acid Lactone-d6; γ-Butyrolactone-d6; γ-Butyrolactone-d6; γ-丁内酯-d6

Database IDs

• CAS Number: 77568-65-1
• MDL Number: MFCD00190397
• PubChem SID: 162242018; 24872043
• PubChem CID: 16213279

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.1495513
• LogD (pH = 7.4): 0.1495513
• Log P: 0.1495513
• Molar Refractivity: 20.3081 cm^3
• Polarizability: 8.181739 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -45 °C(lit.)
• Boiling Point: 204-205 °C(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.197 g/mL at 25 °C
• Refractive Index: n20/D 1.436(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-67
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H336
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 92.01 by atom % calculation
• Empirical Formula (Hill Notation): C4D6O2

DETAILS

Sigma Aldrich - 485225

Packaging
5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - B760102

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

REFERENCES

• Mazzocchi, P.H., et al.: J. Org. Chem., 44 , 50 (1979)