4-(2-methoxyethyl)-3,5-dimethyl-1,2-oxazole

• ChemBase ID: 91399
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: o1nc(C)c(c1C)CCOC
• Canonical SMILES: COCCc1c(C)noc1C
• InChI: InChI=1S/C8H13NO2/c1-6-8(4-5-10-3)7(2)11-9-6/h4-5H2,1-3H3
• InChIKey: YCUJRWCTQCPADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethyl)-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-(2-methoxyethyl)-3,5-dimethyl-1,2-oxazole
• Synonyms: 3,5-Dimethyl-4-(2-methoxyoethyl)-isoxazole

Database IDs

• MDL Number: MFCD04038991
• PubChem SID: 162078098
• PubChem CID: 4589530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.83309054
• LogD (pH = 7.4): 0.83315974
• Log P: 0.83316064
• Molar Refractivity: 43.5633 cm^3
• Polarizability: 15.997675 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant