110-66-7

1-戊硫醇(110-66-7)質(zhì)譜(MS)

產(chǎn)品名稱:1-戊硫醇

CAS:110-66-7

分子式:C5H12S

分子量: 104.21

InChI:InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3

InChIKey: ZRKMQKLGEQPLNS-UHFFFAOYSA-N

Smiles:C(S)CCCC

Mass

MS-NW-3791          
1-pentanethiol
C5H12S              (Mass of molecular ion:    104)

   Source Temperature: 270 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       1.0
      26.0       1.6
      27.0      16.6
      28.0       3.3
      29.0      24.6
      35.0       2.6
      38.0       1.0
      39.0      11.9
      40.0       2.0
      41.0      35.5
      42.0     100.0
      43.0      26.6
      45.0       5.8
      46.0       3.8
      47.0      17.6
      48.0       1.8
      49.0       1.0
      53.0       1.7
      54.0       1.1
      55.0      52.0
      56.0       4.0
      57.0       4.1
      58.0       1.4
      59.0       2.0
      60.0       2.1
      61.0      13.1
      62.0       1.7
      69.0       2.7
      70.0      47.0
      71.0       5.6
     104.0      41.2
     105.0       2.9
     106.0       2.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₅ H₁₂ S	0.04 ml : 0.5 ml CDCl₃
1-pentanethiol

    Assign.     Shift(ppm)

      A             2.513
      B             1.61
      C          1.48 to 1.25
      D             1.327
      E             0.904

     Hz     ppm     Int.

    237.25   2.650    104
    236.19   2.638    127
    229.44   2.562    405
    225.44   2.518     45
    222.75   2.488    491
    215.56   2.407    201
    214.75   2.398    238
    158.44   1.770     44
    155.63   1.738     45
    155.06   1.732     45
    154.94   1.731     45
    154.50   1.726     45
    153.88   1.719     58
    151.81   1.696    129
    150.94   1.686    122
    149.13   1.666     83
    148.00   1.653     85
    146.00   1.631    147
    144.75   1.617    187
    144.00   1.608    184
    142.19   1.588    134
    139.69   1.560    135
    138.50   1.547    154
    137.75   1.539    183
    137.06   1.531    210
    134.81   1.506    119
    133.81   1.495    125
    132.06   1.475    150
    130.88   1.462    164
    129.25   1.444    242
    125.75   1.405    937
    124.94   1.396    452
    123.00   1.374    386
    122.38   1.367    472
    120.19   1.343    366
    118.31   1.322    898
    117.88   1.317    874
    115.25   1.287    361
    114.44   1.278    334
    112.81   1.260    155
    111.69   1.248    145
    110.44   1.234    598
    108.06   1.207     97
    107.38   1.199     96
    105.81   1.182     53
    105.50   1.178     53
    102.13   1.141     57
     99.50   1.111     47
     89.31   0.998     84
     88.19   0.985    194
     87.06   0.973    318
     84.69   0.946    211
     83.25   0.930    209
     80.81   0.903   1000
     78.56   0.878    210
     76.88   0.859    160
     75.00   0.838    208
     73.50   0.821    139
     71.44   0.798     73
     70.81   0.791     80

in CDCl3