6555-40-4

6-甲基水楊酸乙酯/2-羥基-6-甲基苯甲酸乙酯(6555-40-4)質(zhì)譜(MS)

產(chǎn)品名稱:6-甲基水楊酸乙酯/2-羥基-6-甲基苯甲酸乙酯

CAS:6555-40-4

分子式:C10H12O3

分子量: 180.2

InChI:InChI=1S/C10H12O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h4-6,11H,3H2,1-2H3

InChIKey: KWXBNUYCDMPLEQ-UHFFFAOYSA-N

Smiles:C(OCC)(=O)C1=C(C)C=CC=C1O

Mass

MS-KW-0558          
ethyl 6-methylsalicylate
C10H12O3            (Mass of molecular ion:    180)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       3.3
      29.0       2.3
      39.0       4.0
      50.0       1.2
      51.0       4.5
      52.0       3.0
      53.0       2.7
      63.0       1.5
      67.0       1.0
      77.0      10.7
      78.0      10.0
      79.0       3.6
     105.0      10.2
     106.0      23.1
     107.0       3.4
     134.0     100.0
     135.0      25.0
     136.0       2.3
     180.0      25.0
     181.0       2.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀H₁₂O₃	0.039 g : 0.5 ml CDCl₃
ethyl 6-methylsalicylate

    Assign.     Shift(ppm)

     A          11.37
     B           7.254
     C           6.829
     D           6.699
     E           4.423
     F           2.544
     G           1.425

     Hz     ppm     Int.

   4544.07  11.367    517
   4543.77  11.366    462
   2908.18   7.275    104
   2899.94   7.254    169
   2892.46   7.236    118
   2734.99   6.842    104
   2734.38   6.840    129
   2733.77   6.839    129
   2733.16   6.837    108
   2726.60   6.821     97
   2725.99   6.819    117
   2725.38   6.818    117
   2724.77   6.816     95
   2682.35   6.710    105
   2681.58   6.708    122
   2681.13   6.707    123
   2680.36   6.705     99
   2674.87   6.691     96
   2674.11   6.689    113
   2673.65   6.688    112
   2672.89   6.686     91
   1780.10   4.453     32
   1778.57   4.449    175
   1771.40   4.431    528
   1764.23   4.413    543
   1757.05   4.396    180
   1016.85   2.544    850
    578.62   1.448     45
    576.33   1.442    574
    571.60   1.430     76
    569.16   1.424   1000
    564.43   1.412     39
    562.14   1.407    500

in CDCl3