4,4-dimethyl-1,3-oxazolidin-2-one

• ChemBase ID: 63541
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(C)(C)COC(=O)N1
• Canonical SMILES: O=C1OCC(N1)(C)C
• InChI: InChI=1S/C5H9NO2/c1-5(2)3-8-4(7)6-5/h3H2,1-2H3,(H,6,7)
• InChIKey: SYARCRAQWWGZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 4,4-dimethyl-1,3-oxazolidin-2-one
• Synonyms: 4,4-Dimethyl-oxazolidin-2-one; 4,4-dimethyl-1,3-oxazolidin-2-one

Database IDs

• CAS Number: 26654-39-7
• MDL Number: MFCD04038702
• PubChem SID: 162029280
• PubChem CID: 141315

CALCULATED PROPERTIES

• Acid pKa: 12.927688
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33830562
• LogD (pH = 7.4): 0.3383045
• Log P: 0.33830562
• Molar Refractivity: 28.0742 cm^3
• Polarizability: 11.166473 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%