25126-93-6

反-3-己烯二酸二甲酯(25126-93-6)质谱(MS)

产品名称:反-3-己烯二酸二甲酯

CAS:25126-93-6

分子式:C8H12O4

分子量: 172.18

InChI:InChI=1S/C8H12O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-4H,5-6H2,1-2H3/b4-3+

InChIKey: CPSQPCGPYWRIPB-ONEGZZNKSA-N

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

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-4101          
dimethyl trans-3-hexenedioate
C8H12O4             (Mass of molecular ion:    172)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0      33.8
      26.0       1.3
      27.0      10.6
      28.0       6.9
      29.0       3.2
      31.0       1.9
      39.0      12.0
      40.0       1.0
      41.0      34.6
      42.0       3.3
      43.0       8.7
      44.0       1.1
      45.0       2.8
      50.0       1.3
      51.0       2.9
      52.0       2.3
      53.0      17.2
      54.0      22.3
      55.0      10.5
      57.0       1.1
      59.0      88.7
      60.0       2.3
      67.0       2.2
      68.0       3.3
      69.0       5.3
      71.0      99.7
      72.0       6.1
      74.0       9.0
      75.0       1.2
      80.0       4.5
      81.0      22.9
      82.0       4.9
      83.0       2.0
      84.0       1.0
      85.0       3.4
      87.0       1.2
      91.0       1.5
      97.0       5.6
      98.0       6.0
      99.0       3.6
     101.0       3.9
     108.0      88.1
     109.0       6.1
     111.0       3.5
     112.0      16.6
     113.0      58.2
     114.0       4.6
     127.0       4.5
     130.0       2.7
     140.0     100.0
     141.0      17.5
     142.0       1.7
     172.0       2.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₁₂ O₄	0.05 ml : 0.5 ml CDCl₃
dimethyl trans-3-hexenedioate

    Assign.     Shift(ppm)

      A             5.699
      B             3.687
      C             3.105

     Hz     ppm     Int.

   2283.17   5.713     79
   2281.49   5.709    126
   2279.36   5.704    140
   2277.68   5.700    206
   2276.00   5.695    135
   2273.86   5.690    122
   2272.19   5.686     70
   1473.54   3.688   1000
   1243.59   3.112    399
   1242.07   3.108    235
   1239.78   3.103    236
   1238.10   3.098    366

in CDCl3