3-庚基硫砜(65016-61-7)質(zhì)譜(MS)

產(chǎn)品名稱:3-庚基硫砜

CAS:65016-61-7

分子式:C11H18S

分子量: 182.33

InChI:InChI=1S/C11H18S/c1-2-3-4-5-6-7-11-8-9-12-10-11/h8-10H,2-7H2,1H3

InChIKey: IUUMHORDQCAXQU-UHFFFAOYSA-N

Smiles:C1SC=CC=1CCCCCCC

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-1783          
3-heptylthiophene
C11H18S             (Mass of molecular ion:    182)

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

      27.0       3.8
      29.0       4.0
      39.0       4.0
      41.0       6.2
      43.0       5.9
      45.0       6.4
      53.0       4.0
      55.0       2.1
      57.0       3.8
      65.0       1.0
      67.0       1.3
      71.0       2.4
      77.0       1.7
      84.0       1.9
      85.0       4.0
      97.0      63.0
      98.0     100.0
      99.0      10.1
     100.0       4.9
     110.0       1.4
     111.0      18.9
     112.0       2.3
     113.0       1.1
     125.0       1.2
     139.0       2.2
     140.0       1.6
     182.0      22.8
     183.0       3.0
     184.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₈ S	0.05 ml : 0.5 ml CDCl₃
3-heptylthiophene

    Assign.     Shift(ppm)

      A             7.192
      B             6.909
      C             6.883
      D             2.604
      E             1.803
      F             1.31
      G             1.27
      J             0.879

     Hz     ppm     Int.

   2878.66   7.203    256
   2875.73   7.196    279
   2873.78   7.191    290
   2870.73   7.184    296
   2764.53   6.918    269
   2763.18   6.915    331
   2759.52   6.905    251
   2758.30   6.902    313
   2753.91   6.891    148
   2752.93   6.889    290
   2751.83   6.886    278
   2750.85   6.884    250
   2750.00   6.882    302
   2748.90   6.879    263
   2747.92   6.876    145
   1048.58   2.624    281
   1041.02   2.605    389
   1033.08   2.585    308
    657.10   1.645     46
    655.52   1.641     40
    649.66   1.626    144
    642.09   1.607    200
    638.06   1.597    118
    634.64   1.588    158
    627.20   1.570     63
    532.35   1.333    201
    528.56   1.323    345
    524.90   1.314    503
    520.87   1.304    529
    518.43   1.298    493
    514.28   1.287    379
    508.79   1.274    465
    503.54   1.260    661
    488.53   1.223     42
    488.28   1.222     42
    358.40   0.897    350
    351.56   0.880   1000
    344.48   0.862    421

in CDCl3