3-PHENYLBUTYRIC ACID(4593-90-2) Raman

Product Name3-PHENYLBUTYRIC ACID

CAS 4593-90-2

Molecular FormulaC10H12O2

Molecular Weight164.2

InChIInChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)

InChIKey ZZEWMYILWXCRHZ-UHFFFAOYSA-N

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

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Mass

MS-NW-7386          
3-phenylbutyric acid
C10H12O2            (Mass of molecular ion:    164)

   Source Temperature: 210 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      27.0       2.3
      39.0       4.7
      41.0       3.5
      43.0       1.4
      45.0       1.6
      50.0       2.5
      51.0       6.9
      52.0       1.7
      53.0       1.0
      63.0       2.1
      65.0       2.3
      74.0       1.0
      75.0       1.0
      77.0      13.3
      78.0       6.1
      79.0      12.0
      91.0       7.0
     102.0       1.3
     103.0       8.8
     104.0       6.3
     105.0     100.0
     106.0       9.1
     107.0      10.4
     115.0       2.0
     117.0       2.8
     118.0      13.2
     119.0       2.0
     131.0       1.2
     164.0      25.4
     165.0       3.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₁₂ O₂	0.055 g : 0.5 ml CDCl₃
3-phenylbutyric acid

    Assign.     Shift(ppm)

      A            10.91
      B          7.09 to 6.98
      C             3.06
      D     *1      2.44
      E     *1      2.40
      F             1.115
     
     J(C,D)=6.6HZ, J(C,E)=8.3HZ, J(C,F)=6.9HZ, J(D,E)=-15.6HZ

     Hz     ppm     Int.

    976.86  10.908     41
    646.25   7.216     30
    643.60   7.187     32
    638.56   7.130     38
    636.85   7.111     55
    635.31   7.094    144
    633.44   7.073    159
    631.21   7.048    873
    630.27   7.038   1000
    628.39   7.017    321
    624.98   6.979    118
    624.46   6.973    114
    622.92   6.956    108
    619.93   6.922     46
    619.17   6.914     44
    618.65   6.908     47
    617.20   6.892     47
    615.66   6.875     48
    614.47   6.861     39
    286.25   3.197     38
    279.42   3.120     65
    278.05   3.105     59
    272.58   3.044     57
    272.24   3.040     56
    271.13   3.028     82
    264.38   2.952     59
    220.46   2.462    287
    219.18   2.448    324
    213.79   2.388    236
    210.89   2.355    227
    103.14   1.152    747
     96.22   1.075    691

in CDCl3