(5,5-2H2)oxolan-2-one

• ChemBase ID: 163509
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: C1CC(=O)OC1
• 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: (5,5-^2H₂)oxolan-2-one
• IUPAC Traditional name: (5,5-^2H₂)oxolan-2-one
• Synonyms: Dihydro-2(3H)-furanone-d2; 1,4-Butanolide-d2; 1-Oxacyclopentan-2-one-d2; 2,3,4,5-Tetrahydro-2-furanone-d2; 2-Oxotetrahydrofuran-d2; γ-Butyryllactone-d2; γ-Hydroxybutyric Acid Lactone-d2; γ-Butyrolactone-5,5,-d2

Database IDs

• CAS Number: 68036-47-5
• PubChem SID: 162257644
• PubChem CID: 45038532

CALCULATED PROPERTIES

• 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
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Boiling Point: 44°C

DETAILS

Toronto Research Chemicals - B760100

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)