2,4,4,6-tetramethyl-5,6-dihydro-4H-1,3-oxazine

• ChemBase ID: 295609
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: CC1CC(N=C(O1)C)(C)C
• Canonical SMILES: CC1OC(=NC(C1)(C)C)C
• InChI: InChI=1S/C8H15NO/c1-6-5-8(3,4)9-7(2)10-6/h6H,5H2,1-4H3
• InChIKey: LZSGJOXDYPFFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4,6-tetramethyl-5,6-dihydro-4H-1,3-oxazine
• IUPAC Traditional name: 2,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazine
• Synonyms: 2,4,4,6-Tetramethyl-5,6-dihydro-1,3(4H)-oxazine; 5,6-Dihydro-2,4,4,6-tetramethyl-1,3(4H)-oxazine; 2,4,4,6-Tetramethyl-1-oxa-3-aza-2-cyclohexene; 2,4,4,6-四甲基-1-氧杂-3-氮杂-2-环己烯

Database IDs

• CAS Number: 26939-18-4
• EC Number: 248-117-8
• MDL Number: MFCD00014605
• Beilstein Number: 111529
• PubChem SID: 180681140
• PubChem CID: 117338

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.072659
• LogD (pH = 7.4): 1.1272386
• Log P: 1.1279807
• Molar Refractivity: 41.0077 cm^3
• Polarizability: 16.15341 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147-149°C
• Density: 0.886
• Refractive Index: 1.4450

Safety Information

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

Product Information

• Purity: 95%

REFERENCES

• Meyers intermediate for conversion of alkylating agents to either aldehydes or carboxylic acids containing two more carbon atoms: J. Org. Chem., 38, 36 (1973); Chem. Ind. (London), 987 (1973); Org. Synth. Coll., 6, 905 (1988):
  
• Compare 2,4,4-Trimethyl-2-oxazoline, L00181.