beta-Alanine benzyl ester p-toluenesulfonate salt(27019-47-2) ¹³C NMR

Product Namebeta-Alanine benzyl ester p-toluenesulfonate salt

CAS 27019-47-2

Molecular FormulaC17H21NO5S

Molecular Weight351.42

InChIInChI=1S/C10H13NO2.C7H8O3S/c11-7-6-10(12)13-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-8,11H2;2-5H,1H3,(H,8,9,10)

InChIKey FRHWYVGCFUQMJR-UHFFFAOYSA-N

SmilesC1(S(=O)(=O)O)C=CC(C)=CC=1.C1(=CC=CC=C1)COC(=O)CCN

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beta-Alanine benzyl ester p-toluenesulfonate salt(27019-47-2) <sup>13</sup>C NMR
Mass

MS-IW-9559          
beta-alanine benzyl ester p-toluenesulfonate
C10H13NO2 C7H8O3S   (Mass of molecular ion:    351)

   Source Temperature: 180 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      17.0       1.1
      18.0       5.5
      26.0       1.1
      27.0       3.2
      28.0       6.3
      29.0       1.5
      30.0      50.9
      38.0       1.4
      39.0       9.7
      40.0       1.1
      41.0       3.3
      42.0       4.3
      43.0      11.0
      44.0       1.9
      45.0       7.8
      46.0       3.9
      50.0       3.2
      51.0       6.8
      52.0       2.2
      53.0       1.5
      55.0       1.1
      62.0       2.0
      63.0       6.2
      64.0       3.6
      65.0      21.7
      66.0       1.3
      70.0      28.6
      71.0       1.5
      72.0       1.0
      77.0       9.9
      78.0       2.5
      79.0       9.2
      80.0       1.7
      88.0      68.2
      89.0       9.9
      90.0       7.0
      91.0     100.0
      92.0      11.1
     105.0       2.1
     106.0       1.7
     107.0      21.0
     108.0      12.0
     109.0       1.0
     155.0       1.7
     172.0      20.9
     173.0       1.8
     174.0       1.1

400 MHz in CDCl3

beta-Alanine benzyl ester p-toluenesulfonate salt(27019-47-2) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₁₀ H₁₃ N O₂	0.041 g : 0.5 ml CDCl₃
beta-alanine benzyl ester p-toluenesulfonate

    Assign.     Shift(ppm)

      A             7.79
      B             7.734
      C             7.29
      D             7.23
      E             7.060
      F             4.969
      G             3.119
      J             2.655
      K             2.275

     Hz     ppm     Int.

   3114.75   7.794    176
   3087.16   7.725    400
   2922.00   7.312     61
   2920.53   7.308     69
   2918.58   7.303    285
   2917.48   7.301    243
   2916.50   7.298    216
   2914.18   7.292    497
   2911.87   7.287    663
   2909.67   7.281     96
   2908.45   7.278     76
   2907.84   7.276     74
   2896.48   7.248     38
   2891.97   7.237    242
   2888.31   7.228    223
   2884.64   7.218    160
   2882.32   7.213    128
   2825.44   7.070    294
   2817.63   7.051    276
   1986.08   4.970    825
   1253.54   3.137    119
   1246.70   3.120    252
   1239.87   3.103    132
   1068.12   2.673    184
   1061.40   2.656    368
   1057.50   2.647     40
   1054.44   2.639    155
    909.18   2.275   1000

in CDCl3