103-38-8

3-甲基丁酸苯甲酯(103-38-8)質(zhì)譜(MS)

產(chǎn)品名稱:3-甲基丁酸苯甲酯

CAS:103-38-8

分子式:C12H16O2

分子量: 192.25

InChI:InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey: HVJKZICIMIWFCP-UHFFFAOYSA-N

Smiles:C(OCC1=CC=CC=C1)(=O)CC(C)C

Mass

MS-NW-5837          
benzyl isovalerate
C12H16O2            (Mass of molecular ion:    192)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       1.5
      27.0       4.2
      28.0       1.1
      29.0       7.0
      39.0       8.1
      40.0       1.0
      41.0      11.7
      42.0       1.5
      43.0       5.7
      44.0       1.2
      50.0       1.7
      51.0       4.5
      52.0       1.5
      55.0       1.4
      57.0      35.6
      58.0       1.4
      59.0       4.0
      60.0       1.0
      63.0       2.2
      65.0       9.9
      69.0       2.1
      77.0       6.5
      78.0       1.7
      79.0       6.9
      85.0      26.6
      86.0       1.9
      89.0       3.7
      90.0      12.2
      91.0     100.0
      92.0      14.6
     105.0       3.0
     106.0       1.0
     107.0       7.8
     108.0      79.0
     109.0       6.8
     132.0       1.1
     192.0      19.4
     193.0       2.9

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₁₆ O₂	0.04 ml : 0.5 ml CDCl₃
benzyl isovalerate

    Assign.     Shift(ppm)

      A          7.42 to 7.25
      B             5.110
      C             2.23
      D             2.1
      E             0.95

     Hz     ppm     Int.

    658.31   7.351    138
    657.13   7.338   1000
    654.56   7.309     66
    653.56   7.298     32
    457.69   5.111    479
    205.38   2.294     22
    202.88   2.266     46
    202.50   2.262     46
    201.19   2.247     65
    199.06   2.223    146
    197.63   2.207    168
    194.81   2.176     41
    189.06   2.111     26
     88.19   0.985    506
     87.13   0.973    191
     85.63   0.957    126
     84.13   0.940    107
     81.63   0.912    424

in CDCl3