617-05-0

香草酸乙酯(617-05-0)质谱(MS)

产品名称:香草酸乙酯

CAS:617-05-0

分子式:C10H12O4

分子量: 196.2

InChI:InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3

InChIKey: MWAYRGBWOVHDDZ-UHFFFAOYSA-N

Smiles:C(OCC)(=O)C1=CC=C(O)C(OC)=C1

Mass

MS-NW-1939          
ethyl vanillate
C10H12O4            (Mass of molecular ion:    196)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      27.0       2.4
      29.0       2.9
      39.0       1.7
      41.0       1.9
      50.0       2.1
      51.0       5.2
      52.0       7.5
      53.0       2.6
      55.0       1.9
      62.0       1.2
      63.0       2.4
      65.0       4.5
      67.0       1.5
      77.0       2.6
      79.0       3.2
      80.0       2.8
      81.0       1.4
      92.0       1.4
      93.0       1.6
      95.0       1.1
      97.0       2.5
     108.0       5.5
     109.0       3.0
     120.0       1.2
     121.0       1.0
     122.0       1.4
     123.0      12.1
     124.0       2.3
     125.0       2.6
     136.0       1.6
     137.0       2.1
     151.0     100.0
     152.0      12.3
     153.0       8.8
     168.0      18.4
     169.0       1.6
     181.0       4.6
     196.0      55.3
     197.0       6.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₁₂ O₄	0.046 g : 0.5 ml CDCl₃
ethyl vanillate

    Assign.     Shift(ppm)

      A             7.639
      B             7.553
      C             6.938
      D             6.16
      E             4.349
      F             3.925
      G             1.381

     Hz     ppm     Int.

    689.81   7.703     60
    687.88   7.681     78
    681.63   7.611     57
    679.75   7.590    118
    677.06   7.560    174
    675.31   7.541    102
    624.94   6.978    167
    616.75   6.887    128
    552.06   6.165    259
    400.50   4.472     67
    393.38   4.393    236
    386.25   4.313    250
    379.13   4.234     81
    351.50   3.925   1000
    130.63   1.459    259
    123.56   1.380    523
    116.38   1.300    230

in CDCl3