10230-61-2

4,5-Bis(mercaptomethyl)-o-xylene(10230-61-2) IR2

Product Name4,5-Bis(mercaptomethyl)-o-xylene

CAS 10230-61-2

Molecular FormulaC10H14S2

Molecular Weight198.35

InChIInChI=1S/C10H14S2/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,11-12H,5-6H2,1-2H3

InChIKey NNGQXIUDFKIVKI-UHFFFAOYSA-N

SmilesC1(CS)=CC(C)=C(C)C=C1CS

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4,5-Bis(mercaptomethyl)-o-xylene(10230-61-2) IR2
Mass

MS-IW-0716          
(4,5-dimethyl-o-phenylene)bis(methanethiol)
C10H14S2            (Mass of molecular ion:    198)

   Source Temperature: 240 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       1.1
      32.0       1.2
      33.0       1.8
      34.0       6.1
      39.0       3.5
      41.0       2.3
      45.0       4.4
      51.0       3.0
      53.0       1.5
      63.0       2.1
      64.0       1.6
      65.0       2.9
      67.0       1.8
      73.0       1.1
      74.0       1.7
      75.0       1.4
      77.0       4.5
      78.0       1.4
      79.0       2.6
      80.0       1.5
      81.0       3.4
      89.0       1.3
      91.0      11.2
      92.0       1.1
     102.0       1.0
     103.0       2.7
     104.0       1.0
     105.0       5.4
     107.0       1.8
     115.0      11.4
     116.0       4.3
     117.0      15.7
     118.0       2.6
     119.0     100.0
     120.0      10.1
     121.0       3.8
     128.0       2.8
     129.0       2.5
     131.0       4.2
     132.0      22.8
     133.0       6.6
     134.0       5.8
     135.0       1.9
     147.0      10.6
     148.0      16.0
     149.0      43.6
     150.0       5.6
     151.0       7.5
     152.0       1.6
     161.0       2.4
     162.0       4.3
     163.0      46.7
     164.0      96.7
     165.0      16.1
     166.0       5.9
     196.0       4.5
     198.0       2.5

400 MHz in DMSO-d6

4,5-Bis(mercaptomethyl)-o-xylene(10230-61-2) IR2

¹H NMR	399.65 MHz
C₁₀ H₁₄ S₂	0.037 g : 0.5 ml DMSO-d₆
(4,5-dimethyl-o-phenylene)bis(methanethiol)

    Assign.     Shift(ppm)

      A             7.048
      B             3.755
      C             2.783
      D             2.159

     Hz     ppm     Int.

   2817.02   7.049    292
   1504.52   3.765    339
   1497.31   3.747    356
   1119.38   2.801    133
   1112.18   2.783    305
   1104.98   2.765    124
    863.16   2.160   1000

in DMSO-d6