4,4-dimethyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 107266
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: CC1(C)COC=N1
• Canonical SMILES: CC1(C)COC=N1
• InChI: InChI=1S/C5H9NO/c1-5(2)3-7-4-6-5/h4H,3H2,1-2H3
• InChIKey: KOAMXHRRVFDWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 4,4-dimethyl-5H-1,3-oxazole
• Synonyms: 4,4-DIMETHYLOXAZOLINE; 4,4-Dimethyl-2-oxazoline; 4,4-二甲基-2-恶唑啉

Database IDs

• CAS Number: 30093-99-3
• EC Number: 250-045-7
• MDL Number: MFCD00014507
• Beilstein Number: 1209606
• PubChem SID: 162093507
• PubChem CID: 121630

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5867408
• LogD (pH = 7.4): 0.60254204
• Log P: 0.6027473
• Molar Refractivity: 27.233 cm^3
• Polarizability: 10.63469 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99-100°C
• Flash Point: 1°C(33°F)
• Density: 0.940
• Refractive Index: 1.4190

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11
• Safety Statements: 16
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H225
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05203122

MP Biomedicals Rare Chemical collection

REFERENCES

• For reviews of the chemistry of oxazolines, see: Chem. Rev., 71, 483 (1971); Angew. Chem. Int. Ed., 15, 270 (1976); Tetrahedron, 41, 837 (1985); 50, 2297 (1994).