5837-78-5

惕各酸乙酯(5837-78-5)质谱(MS)

产品名称:惕各酸乙酯

CAS:5837-78-5

分子式:C7H12O2

分子量: 128.17

InChI:InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+

InChIKey: OAPHLAAOJMTMLY-GQCTYLIASA-N

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

Mass

MS-NW-4693          
ethyl (E)-2-methyl-2-butenoate
C7H12O2             (Mass of molecular ion:    128)

   Source Temperature: 260 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      14.0       1.9
      15.0       1.6
      18.0       1.6
      26.0       3.0
      27.0      23.8
      28.0      15.5
      29.0      38.3
      38.0       1.0
      39.0      14.1
      40.0       1.6
      41.0       5.2
      43.0       5.4
      45.0       5.5
      50.0       1.9
      51.0       2.8
      52.0       1.5
      53.0       9.8
      54.0      11.8
      55.0     100.0
      56.0       7.8
      57.0       1.3
      69.0       2.3
      73.0       1.5
      81.0       1.3
      82.0      12.0
      83.0      84.4
      84.0       5.7
      85.0      10.5
      99.0       2.6
     100.0      28.5
     101.0       1.8
     113.0      22.3
     114.0       1.7
     128.0      19.5
     129.0       1.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₁₂ O₂	0.04 ml : 0.5 ml CDCl₃
ethyl (E)-2-methyl-2-butenoate

    Assign.     Shift(ppm)

      A             1.289
      B             1.79
      C             1.823
      D             4.180
      E             6.85
     
     J(B,C)=1.1HZ

     Hz     ppm     Int.

    616.69   6.886     22
    615.81   6.876     26
    610.19   6.814     29
    385.50   4.305     41
    378.25   4.224    156
    371.13   4.144    164
    364.13   4.066     49
    166.50   1.860     34
    165.38   1.847    124
    164.25   1.834    178
    163.25   1.823   1000
    157.75   1.762     60
    156.69   1.750    142
    155.56   1.737    102
    154.44   1.725     31
    122.38   1.367    172
    115.31   1.288    382
    108.13   1.208    151

in CDCl3