3698-95-1

正辛基甲基硫醚(3698-95-1)核磁图(¹HNMR)

产品名称:正辛基甲基硫醚

CAS:3698-95-1

分子式:C9H20S

分子量: 160.32

InChI:InChI=1S/C9H20S/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3

InChIKey: AHCJTMBRROLNHV-UHFFFAOYSA-N

Smiles:C(SC)CCCCCCC

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-4894          
methyl octyl sulfide
C9H20S              (Mass of molecular ion:    160)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       1.7
      18.0       2.6
      26.0       1.4
      27.0      26.5
      28.0       3.5
      29.0      34.3
      35.0       5.2
      39.0      15.5
      40.0       2.7
      41.0      72.8
      42.0      42.0
      43.0      80.0
      44.0       2.7
      45.0       6.9
      46.0       5.3
      47.0      12.3
      48.0      38.3
      49.0      16.5
      50.0       2.2
      51.0       1.5
      53.0       4.7
      54.0       5.5
      55.0      76.3
      56.0      85.0
      57.0      54.1
      58.0       2.6
      59.0       2.7
      60.0       2.6
      61.0     100.0
      62.0      15.2
      63.0       5.5
      67.0       5.8
      68.0      15.0
      69.0      70.1
      70.0      71.2
      71.0      28.8
      72.0       1.6
      73.0       1.2
      74.0       1.6
      75.0      16.1
      76.0       5.2
      77.0       1.2
      81.0       1.8
      82.0       9.4
      83.0      42.1
      84.0      43.0
      85.0       7.7
      87.0       2.2
      89.0       5.2
      97.0       5.5
      98.0       1.2
     103.0      12.8
     104.0       1.0
     111.0       1.9
     112.0      14.9
     113.0       2.3
     117.0       2.4
     131.0       2.5
     135.0       4.2
     137.0       4.1
     145.0      56.4
     146.0       6.6
     147.0       3.4
     159.0       6.2
     160.0      62.8
     161.0       7.2
     162.0       3.4
     258.0       2.9

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₉ H₂₀ S	0.04 ml : 0.5 ml CDCl₃
methyl octyl sulfide

    Assign.     Shift(ppm)

      A             2.48
      B             2.091
      C             1.59
      D             1.42
      E             1.28
      F             0.89

     Hz     ppm     Int.

    223.00   2.490     57
    215.63   2.408     48
    187.25   2.091   1000
    129.00   1.441     32
    128.69   1.437     32
    127.69   1.426     33
    125.94   1.407     36
    125.13   1.398     36
    124.56   1.391     36
    124.44   1.390     36
    114.63   1.280    267
     84.19   0.941     39
     82.38   0.920     33
     81.75   0.913     33
     81.31   0.908     33
     79.06   0.883    130

in CDCl3