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Furfuryl mercaptan

Product Name Furfuryl mercaptan

CAS98-02-2

MFC5H6OS

MW114.17

¹³CNMR

Mass

MS-NW-3749          
(2-furyl)methanethiol
C5H6OS              (Mass of molecular ion:    114)

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

      26.0       1.9
      27.0      13.7
      29.0       2.3
      33.0       1.2
      34.0       1.1
      37.0       1.3
      38.0       2.3
      39.0       4.8
      41.0       1.5
      45.0       9.1
      47.0       1.4
      50.0       3.8
      51.0       7.0
      52.0       5.8
      53.0      45.4
      54.0       2.4
      58.0       1.7
      59.0       1.3
      69.0       1.0
      81.0     100.0
      82.0       6.0
      85.0       2.2
     113.0       1.1
     114.0      21.7
     115.0       1.5
     116.0       1.1

90 MHz in CDCl3

parameter neat

¹H NMR	89.56 MHz
C₅ H₆ O S	0.04 ml : 0.5 ml CDCl₃
(2-furyl)methanethiol

    Assign.     Shift(ppm)

      A             7.331
      B             6.289
      C             6.164
      D             3.726
      E             1.90
     
     J(A,B)=1.9HZ. J(A,C)=0.9HZ. J(B,C)=3.2HZ. J(D,E)=7.7HZ.

     Hz     ppm     Int.

    658.00   7.348    582
    657.13   7.338    601
    656.13   7.327    635
    655.25   7.317    626
    566.13   6.322    322
    564.25   6.301    316
    562.94   6.286    516
    561.06   6.265    506
    559.31   6.246     50
    558.69   6.239     48
    557.88   6.230     46
    555.44   6.202     36
    554.44   6.191    229
    553.63   6.182    553
    552.81   6.173    568
    552.06   6.165    249
    551.19   6.155    163
    550.44   6.147    347
    549.63   6.138    340
    548.81   6.128    154
    338.13   3.776    760
    330.06   3.686    914
    327.31   3.655     42
    177.13   1.978    826
    169.56   1.894   1000
    169.25   1.890    715
    161.69   1.806    688
    160.50   1.793     33

¹H NMR	300 MHz
C₅ H₆ O S	neat
(2-furyl)methanethiol

    Parameter     ppm  Hz

      D(A)         7.37
      D(B)         6.29
      D(C)         6.17
      D(D)         3.66
      D(E)         1.98
       J(A,B)          1.91
       J(A,C)          0.73
       J(A,D)          0.0
       J(A,E)          0.0
       J(B,C)          3.25
       J(B,D)          0.0
       J(B,E)          0.0
       J(C,D)          0.79
       J(C,E)          0.0
       J(D,E)          7.4
     
     ABRAHAM,R.J. & BERNSTEIN,H.J. CAN.J.CHEM. 39, 905 (1961)

     Hz     ppm     Int.

   2212.33   7.374    513
   2211.62   7.372    543
   2210.41   7.368    556
   2209.76   7.366    530
   1889.67   6.299    396
   1887.76   6.293    420
   1886.45   6.288    494
   1884.53   6.282    466
   1852.92   6.176    431
   1852.21   6.174    438
   1849.69   6.166    371
   1848.99   6.163    368
   1102.09   3.674    962
   1101.38   3.671    952
   1094.68   3.649   1000
   1094.02   3.647    998
    601.37   2.005    422
    594.01   1.980    802
    586.59   1.955    398

in CDCl3

liquid film

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