498-00-0

香草醇(498-00-0)質(zhì)譜(MS)

產(chǎn)品名稱:香草醇

CAS:498-00-0

分子式:C8H10O3

分子量: 154.16

InChI:InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3

InChIKey: ZENOXNGFMSCLLL-UHFFFAOYSA-N

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

Mass

MS-NW-4668          
vanillyl alcohol
C8H10O3             (Mass of molecular ion:    154)

   Source Temperature: 270 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       5.4
      17.0       2.5
      18.0      10.6
      26.0       3.0
      27.0      10.9
      28.0       4.1
      29.0       8.8
      31.0       6.0
      32.5       1.3
      37.0       3.1
      38.0       7.1
      39.0      35.9
      40.0       4.1
      41.0       6.6
      42.0       1.7
      43.0       5.1
      44.0       1.2
      49.0       1.8
      50.0       9.7
      51.0      20.7
      52.0      13.0
      53.0      11.2
      54.0       3.6
      55.0      12.8
      61.0       2.3
      62.0       4.4
      63.0       8.8
      64.0       4.4
      65.0      74.5
      66.0      10.3
      67.0       4.6
      68.0       1.4
      69.0       1.4
      74.0       1.7
      75.0       2.2
      76.0       1.6
      77.0      16.2
      78.0      12.2
      79.0       6.2
      80.0       2.7
      81.0      10.5
      82.0       7.1
      83.0      10.8
      89.0       1.0
      90.0       3.1
      91.0       1.8
      92.0       2.5
      93.0      67.5
      94.0      21.2
      95.0      10.5
      96.0       1.1
      97.0       2.1
     104.0       1.4
     105.0      12.3
     106.0      12.0
     107.0      16.8
     108.0       6.5
     109.0       7.4
     110.0       7.8
     111.0      14.0
     112.0       1.2
     118.0       2.3
     119.0       1.6
     121.0       9.7
     122.0      26.6
     123.0      21.8
     124.0       2.5
     125.0      27.7
     126.0       2.5
     135.0       8.6
     136.0      14.1
     137.0      47.7
     138.0       7.3
     139.0       7.7
     151.0       5.7
     152.0       3.3
     153.0      22.3
     154.0     100.0
     155.0      10.8
     156.0       2.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₁₀ O₃	0.040 g : 0.5 ml DMSO-d₆
vanillyl alcohol

    Assign.     Shift(ppm)

      A             8.79
      B             6.885
      C             6.717
      D             6.708
      E             5.02
      F             4.382
      G             3.751

     Hz     ppm     Int.

   3513.03   8.791     60
   2752.23   6.887    161
   2751.31   6.885    162
   2691.35   6.735     38
   2683.56   6.715    317
   2680.82   6.708    169
   2674.10   6.692     22
   2672.58   6.688     27
   2010.96   5.032     28
   2006.23   5.020     49
   2001.04   5.007     30
   1753.39   4.388    153
   1749.11   4.377    153
   1499.33   3.752   1000

in DMSO-d6

in CDCl3