13991-37-2

反式2-戊烯酸(13991-37-2)Raman光谱

产品名称:反式2-戊烯酸

CAS:13991-37-2

分子式:C5H8O2

分子量: 100.12

InChI:InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+

InChIKey: YIYBQIKDCADOSF-ONEGZZNKSA-N

Smiles:C(O)(=O)/C=C/CC

Mass

MS-NW-2727          
trans-2-pentenoic acid
C5H8O2              (Mass of molecular ion:    100)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       2.3
      18.0       2.5
      26.0       7.9
      27.0      34.7
      28.0      12.7
      29.0      40.3
      30.0       1.3
      31.0       2.5
      32.0       1.5
      37.0       2.5
      38.0       5.0
      39.0      40.4
      40.0       4.7
      41.0      29.5
      42.0       2.8
      43.0      15.0
      44.0       2.3
      45.0      15.1
      49.0       1.6
      50.0       5.6
      51.0       6.2
      52.0       2.6
      53.0      17.5
      54.0      24.6
      55.0     100.0
      56.0      12.8
      57.0      12.2
      58.0      10.1
      60.0       5.4
      68.0       1.3
      71.0       3.6
      72.0       2.0
      73.0       8.1
      81.0       5.7
      82.0      16.6
      83.0      12.2
      85.0       3.6
      99.0       6.1
     100.0      72.8
     101.0       4.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₅ H₈ O₂	0.05 ml : 0.5 ml CDCl₃
trans-2-pentenoic acid

    Assign.     Shift(ppm)

      A            11.99
      B             7.14
      C             5.83
      D             2.26
      E             1.09

     Hz     ppm     Int.

   1073.58  11.988    292
    654.63   7.310     95
    648.30   7.239    200
    641.98   7.169     96
    638.99   7.135    120
    632.67   7.065    256
    626.34   6.994    126
    530.98   5.929    159
    529.27   5.910    348
    527.56   5.891    164
    515.34   5.755    125
    513.64   5.736    272
    511.93   5.717    126
    217.64   2.431     35
    216.70   2.420     36
    216.02   2.413     35
    212.85   2.377     31
    210.38   2.350    148
    209.61   2.341     94
    208.75   2.331    131
    203.88   2.277    161
    202.94   2.266    199
    201.32   2.248    144
    196.62   2.196    155
    195.00   2.178    161
    189.87   2.121     44
    189.18   2.113     46
    188.16   2.101     48
    187.56   2.095     44
    104.42   1.166    502
     97.33   1.087   1000
     89.72   1.002    369

in CDCl3