51594-33-3

(4S)-2-Ethyl-5α-phenyl-2-oxazoline-4β-methanol(51594-33-3) MS

Product Name(4S)-2-Ethyl-5α-phenyl-2-oxazoline-4β-methanol

CAS 51594-33-3

Molecular FormulaC12H15NO2

Molecular Weight205.25

InChIInChI=1S/C12H15NO2/c1-2-11-13-10(8-14)12(15-11)9-6-4-3-5-7-9/h3-7,10,12,14H,2,8H2,1H3/t10-,12-/m0/s1

InChIKey GZOYBTRDWOUZTG-JQWIXIFHSA-N

SmilesO1[C@@H](C2=CC=CC=C2)[C@H](CO)N=C1CC

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¹HNMR

IR1

IR2

(4S)-2-Ethyl-5α-phenyl-2-oxazoline-4β-methanol(51594-33-3) MS
Mass

MS-NW-6878          
(4S,5S)-(-)-2-ethyl-5-phenyl-2-oxazoline-4-methanol
C12H15NO2           (Mass of molecular ion:    205)

   Source Temperature: 140 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      18.0       2.0
      27.0       4.8
      28.0       4.3
      29.0      14.7
      31.0       3.0
      39.0       4.1
      41.0       3.6
      42.0       2.1
      43.0      18.8
      44.0       9.6
      50.0       1.4
      51.0       3.9
      52.0       1.1
      54.0       1.8
      55.0       1.7
      56.0      11.5
      57.0      15.1
      60.0       1.0
      63.0       2.1
      65.0       2.8
      70.0       1.2
      71.0       1.4
      77.0       7.1
      78.0       1.4
      79.0       1.3
      82.0      46.7
      83.0       2.9
      84.0       5.6
      89.0       3.9
      90.0       2.9
      91.0      25.4
      92.0       2.6
      98.0      16.9
      99.0     100.0
     100.0       6.1
     103.0       1.9
     104.0       1.0
     105.0       2.5
     107.0       1.0
     117.0       2.1
     118.0       3.5
     119.0      31.4
     120.0       3.3
     131.0       1.1
     146.0       1.5
     173.0       1.0
     174.0      41.4
     175.0       6.2
     205.0       6.5
     206.0       1.0

400 MHz in CDCl3

(4S)-2-Ethyl-5α-phenyl-2-oxazoline-4β-methanol(51594-33-3) MS

¹H NMR	399.65 MHz
C₁₂ H₁₅ N O₂	0.040 g : 0.5 ml CDCl₃
(4S,5S)-(-)-2-ethyl-5-phenyl-2-oxazoline-4-methanol

    Assign.     Shift(ppm)

      A             7.28
      B             7.23
      C             6.52
      D             4.959
      E             4.045
      F     *1      3.668
      G     *1      3.612
      J             2.043
      K             0.951

     Hz     ppm     Int.

   2911.50   7.286    698
   2909.06   7.280    421
   2905.52   7.271    392
   2899.78   7.256     82
   2898.44   7.253    105
   2897.46   7.250    110
   2893.92   7.242     96
   2891.36   7.235    113
   2888.92   7.229     89
   2885.25   7.220     95
   2611.69   6.535    122
   2603.39   6.515    126
   1984.13   4.965    142
   1980.35   4.956    144
   1620.73   4.056     70
   1616.09   4.044     70
   1612.18   4.034     56
   1465.21   3.667     94
   1459.59   3.653     86
   1449.58   3.628     96
   1444.82   3.616     99
    828.25   2.073    103
    820.80   2.054    337
    813.11   2.035    366
    805.54   2.016    131
    387.57   0.970    469
    380.00   0.951   1000
    372.31   0.932    446

KBr disc

nujol mull

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