587-03-1

3-甲基芐醇(587-03-1)質(zhì)譜(MS)

產(chǎn)品名稱:3-甲基芐醇

CAS:587-03-1

分子式:C8H10O

分子量: 122.16

InChI:InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3

InChIKey: JJCKHVUTVOPLBV-UHFFFAOYSA-N

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

Mass

MS-NW-5461          
3-methylbenzyl alcohol
C8H10O              (Mass of molecular ion:    122)

   Source Temperature: 250 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       1.7
      27.0       6.4
      28.0       2.8
      29.0       3.1
      31.0       3.1
      37.0       1.4
      38.0       3.2
      39.0      18.3
      40.0       2.0
      41.0       5.1
      43.0       1.4
      45.0       1.1
      50.0       6.0
      51.0      13.3
      52.0       3.9
      53.0       4.4
      55.0       1.1
      60.0       6.8
      60.5       1.8
      61.0       1.6
      62.0       4.3
      63.0       9.7
      64.0       2.4
      65.0      17.5
      66.0       2.0
      74.0       1.8
      75.0       1.4
      76.0       1.2
      77.0      47.7
      78.0      11.9
      79.0      50.6
      80.0       3.7
      89.0       4.7
      90.0       1.9
      91.0      50.3
      92.0       6.0
      93.0      54.5
      94.0       5.1
     102.0       1.4
     103.0       7.4
     104.0      16.6
     105.0      13.7
     106.0       2.8
     107.0      80.4
     108.0       6.5
     119.0       5.4
     120.0       2.7
     121.0      19.3
     122.0     100.0
     123.0       9.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₀ O	0.04 ml : 0.5 ml CDCl₃
3-methylbenzyl alcohol

    Assign.     Shift(ppm)

      A          7.37 to 6.99
      B             4.625
      C             2.349
      D             1.82

     Hz     ppm     Int.

    650.50   7.264     30
    649.63   7.254     87
    648.13   7.237    117
    645.94   7.213     48
    644.94   7.202     70
    643.25   7.183    386
    642.25   7.172    269
    641.63   7.165    312
    641.13   7.159    363
    640.63   7.154    288
    639.38   7.140    161
    638.81   7.133    153
    636.75   7.110     77
    636.13   7.103     69
    635.50   7.096     57
    635.00   7.091     50
    634.38   7.084     37
    631.06   7.047     30
    630.69   7.043     33
    414.25   4.626    567
    210.69   2.353    808
    210.13   2.347    784
    162.69   1.817   1000

in CDCl3