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

• ChemBase ID: 37954
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1(c(onc1CC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(CC)noc1C
• InChI: InChI=1S/C9H13NO3/c1-4-7-8(6(3)13-10-7)9(11)12-5-2/h4-5H2,1-3H3
• InChIKey: JDWLDZUUTIPZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
• Synonyms: Ethyl 3-ethyl-5-methylisoxazole-4-carboxylate; 3-Ethyl-5-methylisoxazole-4-carboxylic acid ethyl ester; Ethyl 3-ethyl-5-methylisoxazole-4-carboxylate; 3-乙基-5-甲基异唑-4-羧酸乙酯; 3-乙基-5-甲基-4-异唑甲酸乙酯; 3-乙基-5-甲基-4-异噁唑甲酸乙酯

Database IDs

• CAS Number: 53064-41-8
• EC Number: 000-000-0
• MDL Number: MFCD00014094
• Beilstein Number: 1073370
• PubChem SID: 161001261; 24883712
• PubChem CID: 3745090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7295388
• LogD (pH = 7.4): 1.7295434
• Log P: 1.7295434
• Molar Refractivity: 48.642 cm^3
• Polarizability: 18.010706 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-72 °C/0.5 mmHg(lit.); 71-72°C/0.5mm
• Flash Point: 103 °C; 103°C(217°F); 217.4 °F
• Density: 1.066 g/mL at 25 °C; 1.07
• Refractive Index: 1.4630; n20/D 1.4630

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H13NO3

DETAILS

Sigma Aldrich - 656283

Packaging
5 g in glass bottle

REFERENCES

• Annulation reagent for fusing a 6-membered ring onto a cyclic ketone: J. Am. Chem. Soc., 89, 5464 (1967). Compare, 4-Chloromethyl-3,5-dimethylisoxazole, L00515. For an example, see: Org. Synth. Coll., 6, 781 (1988).