626-95-9

1,4-戊二醇(626-95-9)质谱(MS)

产品名称:1,4-戊二醇

CAS:626-95-9

分子式:C5H12O2

分子量: 104.15

InChI:InChI=1S/C5H12O2/c1-5(7)3-2-4-6/h5-7H,2-4H2,1H3

InChIKey: GLOBUAZSRIOKLN-UHFFFAOYSA-N

Smiles:C(O)CCC(O)C

Mass

MS-NW-6456          
1,4-pentanediol
C5H12O2             (Mass of molecular ion:    104)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      15.0       4.3
      18.0       4.7
      19.0       6.2
      26.0       1.6
      27.0      16.8
      28.0       3.8
      29.0       9.6
      31.0      17.0
      39.0       7.5
      40.0       4.0
      41.0      36.4
      42.0      78.9
      43.0      32.7
      44.0      15.2
      45.0     100.0
      46.0       2.5
      53.0       3.4
      55.0       4.6
      56.0      13.3
      57.0       5.7
      58.0      12.0
      59.0       1.4
      60.0       2.1
      62.0       1.1
      67.0       2.2
      68.0       1.8
      69.0       2.4
      71.0      67.8
      72.0       3.3
      85.0       2.8
      89.0       2.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₅ H₁₂ O₂	0.05 ml : 0.5 ml CDCl₃
1,4-pentanediol

    Assign.     Shift(ppm)

      A             4.70
      B             3.781
      C             3.590
      D             1.623
      E             1.513
      F             1.173

     Hz     ppm     Int.

   1879.15   4.702   1000
   1520.39   3.805     93
   1514.04   3.789    135
   1513.55   3.788    135
   1508.54   3.775    134
   1507.20   3.772    123
   1502.32   3.760     90
   1450.81   3.631    113
   1446.17   3.619    151
   1440.19   3.604    268
   1435.91   3.593    162
   1434.20   3.589    172
   1429.69   3.578    254
   1425.29   3.567     88
   1423.22   3.562    144
   1419.07   3.551    110
    655.88   1.642    207
    649.29   1.625    298
    642.21   1.607    264
    636.11   1.592    111
    615.11   1.540    131
    610.23   1.527    210
    609.25   1.525    191
    603.03   1.509    273
    595.83   1.491    186
    472.29   1.182    975
    465.94   1.166    982

in CDCl3