88-15-3

2-乙酰基噻吩(88-15-3)质谱(MS)

产品名称:2-乙酰基噻吩

CAS:88-15-3

分子式:C6H6OS

分子量: 126.18

InChI:InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

InChIKey: WYJOVVXUZNRJQY-UHFFFAOYSA-N

Smiles:C(=O)(C1SC=CC=1)C

Mass

MS-NW-3740          
2-acetylthiophene
C6H6OS              (Mass of molecular ion:    126)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       4.1
      28.0       1.0
      37.0       1.7
      38.0       2.9
      39.0      25.6
      42.0       1.3
      43.0      14.4
      45.0       7.1
      50.0       1.7
      51.0       1.3
      53.0       1.3
      57.0       5.1
      58.0       3.8
      69.0       2.0
      81.0       2.0
      82.0       2.4
      83.0      11.2
      84.0       2.7
      97.0       1.1
     111.0     100.0
     112.0       6.6
     113.0       4.9
     126.0      42.5
     127.0       3.2
     128.0       2.1

90 MHz in CDCl3

parameter in acetone-d6

¹H NMR	89.56 MHz
C₆ H₆ O S	0.04 ml : 0.5 ml CDCl₃
2-acetylthiophene

    Assign.     Shift(ppm)

      A             7.693
      B             7.630
      C             7.125
      D             2.560
     
     J(A,B)=1.2HZ
     J(A,C)=3.8HZ
     J(B,C)=5.0HZ

     Hz     ppm     Int.

    691.81   7.725     63
    690.63   7.712     91
    688.06   7.683     73
    686.88   7.670    119
    686.50   7.666     97
    685.31   7.652     66
    681.50   7.610    104
    680.38   7.597     72
    642.19   7.171     99
    638.44   7.129     88
    637.19   7.115     83
    633.44   7.073     73
    229.31   2.561   1000

¹H NMR	300 MHz
C₆ H₆ O S	in acetone-d₆
2-acetylthiophene

    Parameter     ppm  Hz

      D(A)         7.80
      D(B)         7.17
      D(C)         7.80
       J(A,B)          3.74
       J(A,C)          1.09
       J(B,C)          5.07
     
      D(D)         2.52
     
     FRINGUELLI,F. ET AL. ACTA CHEM.SCAND. B 28, 175 (1974)

     Hz     ppm     Int.

   2342.24   7.807    294
   2337.86   7.793    303
   2155.35   7.184     89
   2152.16   7.174     35
   2150.98   7.170    126
   2149.70   7.166     34
   2146.60   7.155     81
    756.02   2.520   1000

in CDCl3