ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 37953
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(c(onc1C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)noc1C
• InChI: InChI=1S/C8H11NO3/c1-4-11-8(10)7-5(2)9-12-6(7)3/h4H2,1-3H3
• InChIKey: OQRHVDXUJAQVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
• Synonyms: Ethyl 3,5-dimethyl-4-isoxazolecarboxylate; 3,5-dimethylisoxazole-4-carboxylic acid ethyl ester; 3,5-Dimethyl-4-(ethoxycarbonyl)isoxazole; Ethyl 3,5-dimethylisoxazole-4-carboxylate

Database IDs

• CAS Number: 17147-42-1
• MDL Number: MFCD00052557
• PubChem SID: 161001260
• PubChem CID: 736348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0290014
• LogD (pH = 7.4): 1.0290076
• Log P: 1.0290077
• Molar Refractivity: 44.0151 cm^3
• Polarizability: 16.18735 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-98°C/2mm; 88 °C @ 2mm Hg

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%; 98%