4-(P-TOLYL)BUTYRIC ACID(4521-22-6) MS

Product Name4-(P-TOLYL)BUTYRIC ACID

CAS 4521-22-6

Molecular FormulaC11H14O2

Molecular Weight178.23

InChIInChI=1S/C11H14O2/c1-9-5-7-10(8-6-9)3-2-4-11(12)13/h5-8H,2-4H2,1H3,(H,12,13)

InChIKey IXWOVMRDYFFXGI-UHFFFAOYSA-N

SmilesC1(CCCC(O)=O)=CC=C(C)C=C1

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Mass

MS-KW-0203          
4-(p-tolyl)butyric acid
C11H14O2            (Mass of molecular ion:    178)

   Source Temperature: 240 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      18.0       2.6
      27.0       2.5
      28.0       1.3
      39.0       3.5
      41.0       1.7
      51.0       3.3
      52.0       1.1
      53.0       1.4
      63.0       2.0
      64.0       1.3
      65.0       3.4
      77.0       8.7
      78.0       3.3
      79.0       6.5
      89.0       1.2
      91.0       6.7
      92.0       2.0
     102.0       1.0
     103.0       5.9
     104.0       7.5
     105.0      59.0
     106.0       5.8
     115.0       3.8
     116.0       2.1
     117.0      16.3
     118.0     100.0
     119.0      14.9
     131.0       1.8
     132.0       7.5
     145.0       2.2
     160.0       7.7
     161.0       1.6
     178.0      24.5
     179.0       3.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₄ O₂	0.040 g : 0.5 ml CDCl₃
4-(p-tolyl)butyric acid

    Assign.     Shift(ppm)

      A            11.5
      B     *1      7.084
      C     *1      7.068
      D             2.622
      E             2.355
      F             2.307
      G             1.935

     Hz     ppm     Int.

   2837.98   7.102    114
   2836.33   7.098     67
   2832.12   7.087    121
   2829.74   7.081    501
   2825.89   7.071    551
   2823.33   7.065    103
   2819.67   7.056     60
   2817.47   7.050    114
   1055.59   2.642    159
   1048.08   2.623    238
   1040.39   2.604    172
    948.62   2.374    181
    941.29   2.356    340
    937.63   2.347     38
    933.78   2.337    217
    922.24   2.308   1000
    788.53   1.974     59
    781.02   1.955    173
    773.51   1.936    217
    766.00   1.917    149
    758.49   1.898     44

in CDCl3