2-Mercaptopropionic acid(79-42-5) ¹³C NMR

Product Name2-Mercaptopropionic acid

CAS 79-42-5

Molecular FormulaC3H6O2S

Molecular Weight106.14

InChIInChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)

InChIKey PMNLUUOXGOOLSP-UHFFFAOYSA-N

SmilesC(O)(=O)C(S)C

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Mass

MS-NW-4876          
2-mercaptopropionic acid
C3H6O2S             (Mass of molecular ion:    106)

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

      15.0       1.1
      17.0       1.2
      18.0       5.4
      26.0       6.4
      27.0      28.5
      28.0       7.7
      29.0       7.1
      32.0       1.3
      33.0       3.1
      34.0       3.7
      35.0      17.2
      43.0       2.4
      44.0       3.6
      45.0      18.5
      46.0       2.2
      47.0       3.6
      55.0       7.0
      56.0       3.1
      57.0       1.8
      58.0       4.7
      59.0      11.4
      60.0      18.3
      61.0     100.0
      62.0       4.4
      63.0       5.4
      73.0       2.0
      78.0       3.5
      88.0       9.1
     106.0      34.9
     107.0       1.7
     108.0       1.8

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₃ H₆ O₂ S	0.04 ml : 0.5 ml CDCl₃
2-mercaptopropionic acid

    Assign.     Shift(ppm)

      A            10.85
      B             3.541
      C             2.257
      D             1.544
     
     J(B,C)=8.3 HZ
     J(B,D)=7.1 HZ

     Hz     ppm     Int.

    971.90  10.852    380
    332.74   3.716     41
    325.65   3.637    122
    324.54   3.624     60
    318.55   3.557    141
    317.36   3.544    149
    311.63   3.480     62
    310.35   3.466    152
    303.43   3.389     61
    206.10   2.302    339
    197.81   2.209    296
    141.85   1.584   1000
    134.84   1.506    919

in CDCl3