3,5-dimethyl-1,2-oxazole-4-carbaldehyde

• ChemBase ID: 33703
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(c(onc1C)C)C=O
• Canonical SMILES: O=Cc1c(C)noc1C
• InChI: InChI=1S/C6H7NO2/c1-4-6(3-8)5(2)9-7-4/h3H,1-2H3
• InChIKey: TVAYXKLCEILMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1,2-oxazole-4-carbaldehyde
• IUPAC Traditional name: 3,5-dimethyl-1,2-oxazole-4-carbaldehyde
• Synonyms: 3,5-dimethyl-4-isoxazolecarbaldehyde; 3,5-Dimethylisoxazole-4-carboxaldehyde; 3,5-Dimethylisoxazole-4-carbaldehyde

Database IDs

• CAS Number: 54593-26-9
• MDL Number: MFCD02681977
• PubChem SID: 160997010
• PubChem CID: 289576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.38121116
• LogD (pH = 7.4): 0.38122487
• Log P: 0.38122505
• Molar Refractivity: 33.8252 cm^3
• Polarizability: 11.800464 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54-56°C
• Hydrophobicity(logP): 0.717

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%