ethyl 5-methyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 37952
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(noc(c1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)C
• InChI: InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-5(2)11-8-6/h4H,3H2,1-2H3
• InChIKey: OCCIGHIQVMLYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 5-methylisoxazole-3-carboxylate; 5-Methylisoxazole-3-carboxylic acid ethyl ester; Ethyl 5-methylisoxazole-3-carboxylate; 5-methylisoxazole-3-carboxylic acid ethyl ester; 5-甲基异噁唑-3-羧酸乙酯; 5-甲基-3-异噁唑羧酸乙酯; 5-甲基-3-异恶唑-3-羧酸乙酯

Database IDs

• CAS Number: 3209-72-1
• EC Number: 221-720-3
• MDL Number: MFCD00085080
• PubChem SID: 161001259; 24885610
• PubChem CID: 76677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2834878
• LogD (pH = 7.4): 1.2834878
• Log P: 1.0834877
• Molar Refractivity: 39.0516 cm^3
• Polarizability: 14.446891 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-31 °C; 27-31°C; 27-31°C
• Boiling Point: 77-79°C/0.5mm
• Flash Point: 109 °C; 109.4°C; 109°C(228°F); 229 °F

Safety Information

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

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H9NO3

DETAILS

Sigma Aldrich - 681024

Packaging
1, 10 g in glass bottle