2438-05-3

4-丙基苯甲酸(2438-05-3)核磁圖(¹HNMR)

產(chǎn)品名稱:4-丙基苯甲酸

CAS:2438-05-3

分子式:C10H12O2

分子量: 164.2

InChI:InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)

InChIKey: ATZHGRNFEFVDDJ-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(CCC)C=C1

Mass

MS-IW-3287          
p-propylbenzoic acid
C10H12O2            (Mass of molecular ion:    164)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       1.4
      39.0       3.7
      41.0       2.2
      50.0       1.7
      51.0       3.7
      53.0       1.1
      62.0       1.0
      63.0       3.4
      64.0       1.0
      65.0       3.0
      77.0       8.3
      78.0       2.2
      79.0       1.9
      89.0       4.8
      90.0       5.0
      91.0      19.8
      92.0       3.7
     103.0       1.9
     105.0       4.0
     107.0      18.0
     108.0       1.4
     115.0       2.2
     117.0       1.7
     118.0       1.6
     119.0      18.7
     120.0       2.1
     122.0       1.8
     131.0       1.0
     135.0     100.0
     136.0      12.5
     137.0       1.1
     147.0       1.7
     149.0       1.5
     164.0      39.7
     165.0       4.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₁₂ O₂	0.043 g : 0.5 ml CDCl₃
p-propylbenzoic acid

    Assign.     Shift(ppm)

      A            12.31
      B             8.035
      C             7.271
      D             2.652
      E             1.667
      F             0.947

     Hz     ppm     Int.

   3217.50   8.051     70
   3215.67   8.047    415
   3213.84   8.042    150
   3209.26   8.031    146
   3207.43   8.026    446
   3205.60   8.022     90
   2910.33   7.283    366
   2901.91   7.262    360
   1067.86   2.672    196
   1060.53   2.654    256
   1052.66   2.634    212
    685.59   1.716     37
    678.27   1.698    147
    670.76   1.679    228
    664.34   1.663    115
    663.06   1.660    246
    655.55   1.641    155
    648.41   1.623     41
    385.75   0.966    522
    378.42   0.947   1000
    371.10   0.929    472

in CDCl3