112-55-0

正十二硫醇(112-55-0)核磁图(¹HNMR)

产品名称:正十二硫醇

CAS:112-55-0

分子式:C12H26S

分子量: 202.4

InChI:InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

InChIKey: WNAHIZMDSQCWRP-UHFFFAOYSA-N

Smiles:C(S)CCCCCCCCCCC

Mass

MS-NW-3864          
1-dodecanethiol
C12H26S             (Mass of molecular ion:    202)

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

      17.0       1.1
      18.0       5.1
      27.0      20.7
      28.0       3.9
      29.0      38.4
      30.0       1.0
      32.0       1.3
      34.0       1.2
      35.0       2.2
      39.0      14.6
      40.0       2.7
      41.0      78.6
      42.0      25.0
      43.0      97.2
      44.0       3.7
      45.0       4.6
      46.0       1.9
      47.0      20.9
      49.0       1.0
      53.0       5.5
      54.0      10.4
      55.0     100.0
      56.0      84.4
      57.0      77.8
      58.0       3.5
      59.0       1.7
      60.0       4.8
      61.0      14.2
      62.0       1.2
      66.0       1.1
      67.0      12.5
      68.0      32.1
      69.0      90.6
      70.0      79.0
      71.0      29.7
      72.0       1.6
      73.0       1.3
      75.0       1.2
      81.0       4.5
      82.0      28.5
      83.0      79.7
      84.0      50.9
      85.0      16.8
      86.0       1.1
      87.0       2.6
      88.0       3.4
      89.0      22.3
      90.0       1.3
      91.0       1.4
      95.0       1.6
      96.0      13.8
      97.0      54.9
      98.0      31.8
      99.0       3.8
     103.0       2.8
     110.0       4.0
     111.0      26.1
     112.0      16.5
     113.0       2.2
     124.0       1.6
     125.0       9.8
     126.0       7.2
     127.0       1.1
     138.0       1.1
     139.0       4.2
     140.0      14.0
     141.0       1.7
     168.0      24.6
     169.0       3.6
     201.0       2.8
     202.0      17.9
     203.0       2.9
     204.0       1.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₂₆ S	0.04 ml : 0.5 ml CDCl₃
1-dodecanethiol

    Assign.     Shift(ppm)

      A             2.505
      B             1.60
      C             1.306
      D             1.26
      E             0.883

     Hz     ppm     Int.

    229.06   2.558     51
    222.44   2.484     59
    214.56   2.396     31
    143.19   1.599     24
    136.50   1.525     32
    130.56   1.458     25
    128.63   1.437     32
    128.31   1.433     31
    128.00   1.430     32
    124.75   1.393    142
    116.94   1.306    192
    113.19   1.264   1000
    109.44   1.222    133
    103.88   1.160     24
     84.06   0.939     42
     81.81   0.914     35
     81.06   0.906     34
     78.81   0.880    130
     72.81   0.813     30
     72.69   0.812     30

in CDCl3