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

• ChemBase ID: 295788
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: CCC1=NC(CO1)(C)C
• Canonical SMILES: CCC1=NC(CO1)(C)C
• InChI: InChI=1S/C7H13NO/c1-4-6-8-7(2,3)5-9-6/h4-5H2,1-3H3
• InChIKey: FGURMUFTHTVTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4,4-dimethyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-ethyl-4,4-dimethyl-5H-1,3-oxazole
• Synonyms: 2-Ethyl-4,4-dimethyl-2-oxazoline; 2-乙基-4,4-二甲基-2-唑啉

Database IDs

• CAS Number: 5146-88-3
• EC Number: 225-919-6
• MDL Number: MFCD00014506
• PubChem SID: 180681319
• PubChem CID: 78826

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3439844
• LogD (pH = 7.4): 1.3518802
• Log P: 1.3519819
• Molar Refractivity: 36.3504 cm^3
• Polarizability: 14.31213 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-130°C

Safety Information

• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 7-33-60
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 97%