3,3-dimethyloxetan-2-one

• ChemBase ID: 176808
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: C1(=O)C(CO1)(C)C
• Canonical SMILES: O=C1OCC1(C)C
• InChI: InChI=1S/C5H8O2/c1-5(2)3-7-4(5)6/h3H2,1-2H3
• InChIKey: ULKFLOVGORAZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyloxetan-2-one
• IUPAC Traditional name: pivalolactone
• Synonyms: 3,3-Dimethyl-2-oxetanone; 3,3-Dimethyl-β-propiolactone; Pivalic Acid Lactone; α,α-Dimethyl-β-propiolactone; α,α-Dimethylpropiolactone; Pivalolactone (in chlororom - 1.6% w/v)

Database IDs

• CAS Number: 1955-45-9
• PubChem SID: 164232718
• PubChem CID: 16059

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.95989066
• LogD (pH = 7.4): 0.95989066
• Log P: 0.95989066
• Molar Refractivity: 24.6286 cm^3
• Polarizability: 10.005251 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colourless Liquid
• Boiling Point: 51°C@20mmHg.

DETAILS

Toronto Research Chemicals - P550000

Carcinogenic agent. Shows mutagenicity activity.

REFERENCES

• Tennant, R., et al.: Science, 236, 933 (1987)
• Zeiger, E., et al.: Environ. Mol. Mutagen., 16, 1 (1987)
• Lee, Y., et al.: Mutat. Res., 328, 127 (1987)