4,4-dimethyl-1,3-oxazolidine

• ChemBase ID: 138489
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: CC1(COCN1)C
• Canonical SMILES: CC1(C)NCOC1
• InChI: InChI=1S/C5H11NO/c1-5(2)3-7-4-6-5/h6H,3-4H2,1-2H3
• InChIKey: GUQMDNQYMMRJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1,3-oxazolidine
• IUPAC Traditional name: oxadine A
• Synonyms: 4,4-Dimethyloxazolidine solution; 4,4-dimethyloxazolidine; 4,4-二甲基噁唑啉 溶液

Database IDs

• CAS Number: 51200-87-4
• EC Number: 257-048-2
• MDL Number: MFCD00154171
• PubChem SID: 162232744; 24866179
• PubChem CID: 62010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6385694
• LogD (pH = 7.4): -1.1615624
• Log P: 0.39587373
• Molar Refractivity: 27.6344 cm^3
• Polarizability: 11.428371 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 120 °F; 49 °C
• Density: 0.942 g/mL at 25 °C
• Refractive Index: n20/D 1.432

Safety Information

• RTECS: RP7211000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-26-36

Product Information

• Purity: 97%; 98%
• Concentration: 75 wt. % in H2O
• Empirical Formula (Hill Notation): C5H11NO

DETAILS

Sigma Aldrich - 417785

Packaging
1 L in glass bottle
250 mL in glass bottle