6622-76-0

惕各酸甲酯(6622-76-0)红外图谱(IR1)

产品名称:惕各酸甲酯

CAS:6622-76-0

分子式:C6H10O2

分子量: 114.14

InChI:InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+

InChIKey: YYJWBYNQJLBIGS-SNAWJCMRSA-N

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

Mass

MS-NW-4266          
methyl (E)-2-methyl-2-butenoate
C6H10O2             (Mass of molecular ion:    114)

   Source Temperature: 250 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0      11.3
      26.0       2.7
      27.0      21.6
      28.0       4.5
      29.0      24.9
      31.0       1.0
      38.0       1.4
      39.0      17.6
      40.0       1.7
      41.0       5.1
      43.0       4.9
      45.0       1.5
      50.0       2.5
      51.0       3.7
      52.0       1.8
      53.0      13.3
      54.0      12.6
      55.0     100.0
      56.0       5.5
      59.0       9.4
      69.0       1.5
      71.0       2.4
      81.0       2.1
      82.0      11.3
      83.0      54.8
      84.0       3.4
      99.0      14.3
     114.0      47.9
     115.0       3.4

400 MHz in CDCl3

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₆ H₁₀ O₂	0.05 ml : 0.5 ml CDCl₃
methyl (E)-2-methyl-2-butenoate

    Assign.     Shift(ppm)

      A             6.856
      B             3.730
      C             1.836
      D             1.790

     Hz     ppm     Int.

   2751.59   6.886     34
   2750.12   6.882     34
   2745.97   6.871     41
   2744.51   6.868    103
   2743.04   6.864    101
   2741.58   6.860     40
   2738.89   6.854     42
   2737.43   6.850    103
   2735.96   6.846    101
   2734.50   6.843     39
   2730.35   6.832     36
   2728.88   6.829     34
   1490.72   3.731   1000
    736.21   1.843    221
    734.99   1.840    458
    733.76   1.837    548
    732.42   1.833    442
    731.20   1.830    212
    720.70   1.804    204
    719.60   1.801    373
    718.38   1.798    326
    717.29   1.795    136
    713.62   1.786    186
    712.52   1.783    364
    711.30   1.780    338
    710.08   1.777    155

¹H NMR	89.56 MHz
C₆ H₁₀ O₂	0.04 ml : 0.5 ml CDCl₃
methyl (E)-2-methyl-2-butenoate

    Assign.     Shift(ppm)

      A             6.86
      B             3.730
      C             1.828
      D             1.80
     
     J(C,D)=1.2HZ

     Hz     ppm     Int.

    616.63   6.886     25
    611.00   6.823     27
    335.06   3.742     41
    334.06   3.731    969
    166.88   1.864     30
    165.75   1.851    126
    164.56   1.838    178
    163.69   1.828   1000
    162.19   1.811     33
    158.19   1.767     60
    157.13   1.755    134
    156.00   1.742     94
    154.81   1.729     27

in CDCl3