trans-2-Hexenoic acid(13419-69-7) Raman

Product Nametrans-2-Hexenoic acid

CAS 13419-69-7

Molecular FormulaC6H10O2

Molecular Weight114.14

InChIInChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+

InChIKey NIONDZDPPYHYKY-SNAWJCMRSA-N

SmilesC(O)(=O)/C=C/CCC

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Mass

MS-NW-1420          
trans-2-hexenoic acid
C6H10O2             (Mass of molecular ion:    114)

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

      15.0       2.2
      18.0       3.1
      26.0       4.4
      27.0      30.7
      28.0       3.8
      29.0      34.2
      30.0       1.1
      31.0       3.8
      37.0       1.6
      38.0       4.2
      39.0      33.7
      40.0      10.7
      41.0      49.9
      42.0      62.9
      43.0      14.1
      44.0       2.0
      45.0      10.3
      50.0       2.0
      51.0       3.2
      52.0       1.3
      53.0       9.7
      54.0       4.2
      55.0      28.6
      56.0       5.1
      57.0      11.4
      58.0       4.3
      59.0       8.8
      60.0      16.7
      65.0       1.4
      66.0       1.0
      67.0       5.9
      68.0      24.3
      69.0      15.7
      70.0       1.7
      71.0       5.6
      72.0       1.2
      73.0     100.0
      74.0       4.1
      81.0       8.7
      85.0       2.3
      86.0       5.4
      95.0       1.9
      96.0       6.5
      97.0       4.4
      99.0      28.3
     100.0       1.9
     101.0       1.1
     113.0       1.2
     114.0      18.1
     115.0       1.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₀ O₂	0.045 g : 0.5 ml CDCl₃
trans-2-hexenoic acid

    Assign.     Shift(ppm)

      A            12.04
      B             7.088
      C             5.838
      D             2.20
      E             1.50
      F             0.95
     
     J(B,C)=15.6HZ
     J(C,D)=-1.5HZ

     Hz     ppm     Int.

   1078.20  12.039    171
    650.44   7.263    110
    643.52   7.186    219
    636.60   7.109    100
    634.80   7.088    135
    627.88   7.011    281
    620.96   6.934    135
    531.24   5.932    186
    529.70   5.915    444
    528.16   5.898    201
    515.60   5.758    145
    514.06   5.740    347
    512.52   5.723    147
    203.03   2.267    179
    201.57   2.251    204
    196.28   2.192    208
    195.34   2.182    234
    194.74   2.175    244
    193.97   2.166    191
    189.27   2.114     93
    188.59   2.106    101
    187.73   2.097    104
    187.05   2.089    103
    145.95   1.630    141
    140.22   1.566     99
    139.11   1.554    212
    138.17   1.543    157
    132.36   1.478    165
    131.08   1.464    251
    124.07   1.386    179
     91.52   1.022    524
     84.77   0.947   1000
     78.10   0.873    150
     77.08   0.861    296
     75.79   0.847    164

in CDCl3