23806-24-8

3-Methyl-2-thiophenecarboxylic acid(23806-24-8) IR1

Product Name3-Methyl-2-thiophenecarboxylic acid

CAS 23806-24-8

Molecular FormulaC6H6O2S

Molecular Weight142.18

InChIInChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)

InChIKey IFLKEBSJTZGCJG-UHFFFAOYSA-N

SmilesC1(C(O)=O)SC=CC=1C

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3-Methyl-2-thiophenecarboxylic acid(23806-24-8) IR1
Mass

MS-NW-7819          
3-methyl-2-thenoic acid
C6H6O2S             (Mass of molecular ion:    142)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      27.0       4.6
      37.0       1.4
      38.0       2.1
      39.0       5.3
      44.0       1.0
      45.0      21.7
      47.0       1.6
      48.0       2.2
      50.0       3.1
      51.0       4.6
      52.0       1.7
      53.0      17.5
      57.0       2.1
      58.0       2.7
      62.0       5.0
      63.0       1.6
      69.0       9.4
      70.0       7.1
      71.0       3.2
      81.0       1.3
      82.0       1.4
      85.0       3.0
      93.0       1.2
      95.0       2.7
      96.0      23.0
      97.0      66.5
      98.0       5.7
      99.0       3.2
     113.0       1.0
     124.0      33.4
     125.0      43.2
     126.0       4.8
     127.0       2.3
     141.0      10.7
     142.0     100.0
     143.0       8.5
     144.0       5.2

90 MHz in CDCl3

3-Methyl-2-thiophenecarboxylic acid(23806-24-8) IR1

¹H NMR	89.56 MHz
C₆ H₆ O₂ S	0.032 g : 0.5 ml CDCl₃
3-methyl-2-thenoic acid

    Assign.     Shift(ppm)

      A            12.3
      B             7.476
      C             6.945
      D             2.574

     Hz     ppm     Int.

   1099.56  12.278     43
    674.62   7.533     33
    672.40   7.508    305
    667.44   7.453    363
    624.38   6.972    345
    623.95   6.967    310
    622.07   6.946     39
    621.73   6.943     39
    619.42   6.917    273
    230.63   2.576   1000

in CDCl3