ethyl 2-(dimethyl-1,2-oxazol-4-yl)acetate

• ChemBase ID: 60327
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: o1c(c(c(n1)C)CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C9H13NO3/c1-4-12-9(11)5-8-6(2)10-13-7(8)3/h4-5H2,1-3H3
• InChIKey: ISUNHGPIFCXVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(dimethyl-1,2-oxazol-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(dimethyl-1,2-oxazol-4-yl)acetate
• Synonyms: ethyl 2-(3,5-dimethylisoxazol-4-yl)acetate; Ethyl (3,5-dimethylisoxazol-4-yl)acetate

Database IDs

• MDL Number: MFCD08701375
• PubChem SID: 162026068
• PubChem CID: 13792860

CALCULATED PROPERTIES

• Acid pKa: 18.312084
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8091264
• LogD (pH = 7.4): 0.8091724
• Log P: 0.809173
• Molar Refractivity: 48.0665 cm^3
• Polarizability: 18.025633 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false