1072-32-8

1-異硫代氰酸十二烷酯(1072-32-8)紅外圖譜(IR1)

產(chǎn)品名稱:1-異硫代氰酸十二烷酯

CAS:1072-32-8

分子式:C13H25NS

分子量: 227.41

InChI:InChI=1S/C13H25NS/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3

InChIKey: LPVQVNLMFKGGCH-UHFFFAOYSA-N

Smiles:C(N=C=S)CCCCCCCCCCC

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-1787          
dodecyl isothiocyanate
C13H25NS            (Mass of molecular ion:    227)

   Source Temperature: 250 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       8.0
      28.0       3.4
      29.0      17.8
      30.0       2.4
      39.0       6.5
      40.0       1.3
      41.0      44.4
      42.0       9.4
      43.0      49.6
      44.0       2.7
      45.0       1.1
      53.0       2.9
      54.0       4.1
      55.0      46.3
      56.0      13.6
      57.0      29.1
      58.0       1.6
      59.0       1.1
      60.0       2.1
      67.0       4.7
      68.0       3.6
      69.0      24.1
      70.0       9.7
      71.0       8.8
      72.0      15.3
      73.0       1.3
      74.0       3.0
      75.0       2.6
      81.0       2.9
      82.0       6.5
      83.0       9.7
      84.0       3.4
      85.0       3.2
      86.0       2.1
      95.0       2.1
      96.0      14.6
      97.0       5.4
      98.0       1.5
     100.0       4.3
     101.0      12.0
     102.0       1.3
     109.0       1.1
     110.0       6.0
     111.0       1.8
     112.0       1.3
     114.0       9.5
     115.0     100.0
     116.0       7.7
     117.0       4.8
     124.0       2.4
     128.0      13.5
     129.0      15.2
     130.0       1.9
     138.0       1.7
     142.0       3.3
     152.0       1.3
     156.0       1.6
     166.0       1.4
     184.0       1.0
     194.0      85.4
     195.0      12.4
     226.0       1.7
     227.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₂₅ N S	0.05 ml : 0.5 ml CDCl₃
dodecyl isothiocyanate

    Assign.     Shift(ppm)

      A             3.507
      B             1.692
      C             1.40
      D             1.30
      E             1.27
      F             0.880

     Hz     ppm     Int.

   1408.20   3.524    215
   1401.61   3.508    409
   1394.90   3.491    220
    691.16   1.730     39
    684.45   1.713    114
    677.49   1.696    134
    669.56   1.676    122
    662.84   1.659     55
    569.34   1.425     64
    562.26   1.407     85
    554.81   1.389     70
    547.97   1.372     34
    520.26   1.302    263
    515.26   1.290    346
    505.98   1.267   1000
    359.01   0.899    173
    352.29   0.882    473
    345.34   0.865    206

in CDCl3