488-93-7

3-糠酸(488-93-7)紅外圖譜(IR1)

產品名稱:3-糠酸

CAS:488-93-7

分子式:C5H4O3

分子量: 112.08

InChI:InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)

InChIKey: IHCCAYCGZOLTEU-UHFFFAOYSA-N

Smiles:O1C=CC(C(O)=O)=C1

Mass

MS-NW-6532          
3-furoic acid
C5H4O3              (Mass of molecular ion:    112)

   Source Temperature: 240 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       1.4
      25.0       1.0
      26.0       1.2
      27.0       1.9
      28.0       4.8
      29.0       8.7
      36.0       1.5
      37.0       7.5
      38.0      13.3
      39.0      33.9
      40.0       1.7
      42.0       1.5
      44.0       2.0
      45.0       6.0
      47.5       2.1
      53.0       1.6
      55.0       5.9
      56.0       1.6
      66.0       3.9
      67.0       6.0
      84.0       2.2
      95.0      89.0
      96.0       5.5
     112.0     100.0
     113.0       5.9

90 MHz in CDCl3

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₅ H₄ O₃	0.042 g : 0.5 ml CDCl₃
3-furoic acid

    Assign.     Shift(ppm)

      A            12.26
      B             8.118
      C             7.454
      D             6.781
     
     J(B,C)=1.5HZ. J(B,D)=0.8HZ. J(C,D)=1.9HZ.

     Hz     ppm     Int.

   1097.94  12.260    462
    728.28   8.132    830
    727.51   8.124    872
    726.75   8.115    925
    725.89   8.106    899
    669.41   7.475    814
    667.87   7.458    961
    667.53   7.454   1000
    665.99   7.437    807
    608.65   6.797    838
    607.89   6.788    887
    606.77   6.776    879
    606.01   6.767    866

¹H NMR	399.65 MHz
C₅ H₄ O₃	0.040 g : 0.5 ml DMSO-d₆
3-furoic acid

    Assign.     Shift(ppm)

      A            12.
      B             8.314
      C             7.783
      D             6.761
     
     90MHZ:HSP-03-406 IN CDCL3

     Hz     ppm     Int.

   3324.22   8.318    675
   3323.49   8.317    792
   3322.75   8.315    807
   3321.78   8.312    739
   3318.12   8.303     21
   3115.48   7.796     27
   3112.55   7.789    639
   3110.84   7.784   1000
   3109.13   7.780    656
   3105.96   7.772     23
   2703.86   6.766    666
   2703.13   6.764    739
   2701.90   6.761    726
   2701.17   6.759    754

in DMSO-d6