3-ethyl-1,2-oxazole-5-carbaldehyde

• ChemBase ID: 308924
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: n1oc(cc1CC)C=O
• Canonical SMILES: CCc1noc(c1)C=O
• InChI: InChI=1S/C6H7NO2/c1-2-5-3-6(4-8)9-7-5/h3-4H,2H2,1H3
• InChIKey: AEPZJXAUBJAZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-ethyl-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-ethyl-5-isoxazolecarbaldehyde

Database IDs

• CAS Number: 72591-56-1
• MDL Number: MFCD13188566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80219984
• LogD (pH = 7.4): 0.8022007
• Log P: 0.8022007
• Molar Refractivity: 33.1799 cm^3
• Polarizability: 11.875341 Å^3
• Polar Surface Area: 43.1 Å^2