7340-90-1

5-TERT-BUTYL-2-METHYLTHIOPHENOL(7340-90-1) IR1

Product Name5-TERT-BUTYL-2-METHYLTHIOPHENOL

CAS 7340-90-1

Molecular FormulaC11H16S

Molecular Weight180.31

InChIInChI=1S/C11H16S/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7,12H,1-4H3

InChIKey ZSBNXOIAJFVXMP-UHFFFAOYSA-N

SmilesC1(S)=CC(C(C)(C)C)=CC=C1C

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¹HNMR

¹³CNMR

IR1

5-TERT-BUTYL-2-METHYLTHIOPHENOL(7340-90-1) IR1
Mass

MS-IW-7191          
5-tert-butyl-2-methylbenzenethiol
C11H16S             (Mass of molecular ion:    180)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       1.0
      29.0       1.2
      39.0       3.0
      41.0       5.2
      45.0       3.9
      51.0       2.0
      53.0       1.3
      55.0       1.0
      57.0       1.9
      63.0       1.6
      64.0       1.1
      65.0       2.2
      68.5       1.2
      69.0       1.0
      73.0       7.3
      74.0       1.1
      75.0       1.1
      77.0       3.6
      78.0       1.1
      79.0       1.4
      81.5       1.0
      82.5       2.2
      89.0       1.4
      91.0       8.5
      92.0       1.8
     103.0       1.3
     105.0       2.6
     115.0       5.5
     116.0       3.5
     117.0       3.7
     121.0       1.0
     123.0       4.2
     124.0       1.6
     125.0       8.6
     127.0       1.0
     128.0       1.7
     129.0       1.8
     130.0       1.2
     131.0       6.6
     132.0       6.0
     133.0       1.0
     134.0       1.8
     135.0       1.2
     137.0      13.4
     138.0       1.6
     147.0       1.4
     149.0       3.3
     150.0       1.2
     163.0       1.8
     164.0       2.5
     165.0     100.0
     166.0      11.8
     167.0       5.0
     179.0       3.1
     180.0      39.9
     181.0       5.3
     182.0       2.1

400 MHz in CDCl3

5-TERT-BUTYL-2-METHYLTHIOPHENOL(7340-90-1) IR1

¹H NMR	399.65 MHz
C₁₁ H₁₆ S	0.05 ml : 0.5 ml CDCl₃
5-tert-butyl-2-methylbenzenethiol

    Assign.     Shift(ppm)

      A             7.281
      B             7.09
      C             7.07
      D             3.25
      E             2.280
      F             1.275
     
     CONFIRMED BY LAOCN PROGRAM

     Hz     ppm     Int.

   2911.62   7.286     86
   2909.91   7.282     93
   2864.99   7.169     44
   2839.36   7.105     25
   2837.52   7.101     21
   2831.42   7.085    117
   2829.59   7.081    124
   2827.03   7.074    126
   2819.09   7.054     25
   1299.93   3.253    174
    911.13   2.280    412
    516.48   1.293     32
    509.52   1.275   1000

in CDCl3