1-(dimethyl-1,3-oxazol-5-yl)ethan-1-one

• ChemBase ID: 12249
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1(nc(oc1C(=O)C)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)C)C
• InChI: InChI=1S/C7H9NO2/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3
• InChIKey: YJWCNOMJKJYKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,3-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(dimethyl-1,3-oxazol-5-yl)ethanone
• Synonyms: 1-(2,4-Dimethyl-1,3-oxazol-5-yl)ethanone; 1-(2,4-Dimethyl-1,3-oxazol-5-yl)ethan-1-one

Database IDs

• CAS Number: 23012-25-1
• MDL Number: MFCD01934451
• PubChem SID: 160975556
• PubChem CID: 318418

CALCULATED PROPERTIES

• Acid pKa: 14.360627
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3527804
• LogD (pH = 7.4): -0.35277933
• Log P: -0.35277927
• Molar Refractivity: 36.0799 cm^3
• Polarizability: 13.625534 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false