2,4,5-trimethyl-2,5-dihydro-1,3-oxazole

• ChemBase ID: 295798
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: CC1C(=NC(O1)C)C
• Canonical SMILES: CC1OC(C(=N1)C)C
• InChI: InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3
• InChIKey: YFSGRMONVCFYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethyl-2,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 3-oxazoline, 2,4,5-trimethyl-
• Synonyms: 2,4,5-Trimethyl-3-oxazoline, cis + trans; 2,4,5-三甲基-3-唑啉,顺式+反式

Database IDs

• CAS Number: 22694-96-8
• MDL Number: MFCD00053161
• PubChem SID: 180681329
• PubChem CID: 31492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.90504444
• LogD (pH = 7.4): 0.9053649
• Log P: 0.905369
• Molar Refractivity: 31.7787 cm^3
• Polarizability: 12.472337 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45-47°C/12mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335-H303
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 99%