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

• ChemBase ID: 65441
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(=O)C(CON1)(C)C
• Canonical SMILES: O=C1NOCC1(C)C
• InChI: InChI=1S/C5H9NO2/c1-5(2)3-8-6-4(5)7/h3H2,1-2H3,(H,6,7)
• InChIKey: UUXRXRHXOZHHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81778-07-6
• MDL Number: MFCD21333197
• PubChem SID: 162031180
• PubChem CID: 642151

CALCULATED PROPERTIES

• Acid pKa: 7.040397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3709206
• LogD (pH = 7.4): -0.034482457
• Log P: 0.38183302
• Molar Refractivity: 27.9286 cm^3
• Polarizability: 11.166473 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C; 74-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%