15687-27-1

布洛芬(15687-27-1)紅外圖譜(IR1)

產(chǎn)品名稱:布洛芬

CAS:15687-27-1

分子式:C13H18O2

分子量: 206.28

InChI:InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)

InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N

Smiles:C1(C=CC(CC(C)C)=CC=1)C(C)C(=O)O

Mass

MS-IW-2149          
2-(p-isobutylphenyl)propionic acid
C13H18O2            (Mass of molecular ion:    206)

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

      18.0       1.5
      27.0       3.7
      29.0       1.8
      39.0       4.4
      41.0       9.2
      43.0       9.5
      45.0       1.0
      51.0       2.7
      53.0       1.4
      55.0       1.8
      57.0       3.6
      63.0       2.0
      65.0       3.5
      77.0       6.3
      78.0       2.4
      79.0       2.9
      89.0       1.9
      91.0      46.7
      92.0       4.2
      93.0       1.4
     102.0       1.3
     103.0       4.9
     104.0       3.6
     105.0       9.3
     106.0       1.0
     107.0      28.1
     108.0       2.2
     115.0       8.8
     116.0       3.2
     117.0      25.3
     118.0      19.6
     119.0      44.3
     120.0       4.7
     128.0       2.6
     129.0       1.5
     131.0       2.5
     133.0       2.1
     145.0       5.5
     146.0       1.0
     159.0       1.3
     161.0      96.9
     162.0      13.2
     163.0     100.0
     164.0      23.7
     165.0       2.3
     177.0       1.6
     191.0       1.9
     206.0      45.9
     207.0       6.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₁₈ O₂	0.047 g : 0.5 ml CDCl₃
2-(p-isobutylphenyl)propionic acid

    Assign.     Shift(ppm)

      A             7.213
      B             7.094
      C             3.695
      D             2.438
      E             1.835
      F             1.486
      G             0.889

     Hz     ppm     Int.

   2886.89   7.224    502
   2879.38   7.205    527
   2838.90   7.104    508
   2830.84   7.084    377
   1487.68   3.723     25
   1480.53   3.705     80
   1473.39   3.687     82
   1466.25   3.669     28
    978.11   2.448    260
    970.97   2.430    276
    747.50   1.871     28
    740.73   1.854     55
    733.95   1.837     69
    727.35   1.820     56
    720.39   1.803     29
    597.86   1.496    438
    590.53   1.478    431
    358.82   0.898   1000
    352.23   0.882    979

in CDCl3