1,4-丁二醇(110-63-4)核磁圖(¹³CNMR)

產(chǎn)品名稱:1,4-丁二醇

CAS:110-63-4

分子式:C4H10O2

分子量: 90.12

InChI:InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

InChIKey: WERYXYBDKMZEQL-UHFFFAOYSA-N

Smiles:C(O)CCCO

Mass

MS-NW-1818          
1,4-butanediol
C4H10O2             (Mass of molecular ion:     90)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      14.0       1.0
      15.0       5.6
      18.0       3.1
      19.0       4.2
      26.0       3.7
      27.0      23.5
      28.0       6.9
      29.0      18.9
      30.0       1.8
      31.0      94.1
      32.0       2.3
      33.0       1.1
      38.0       1.7
      39.0      13.8
      40.0       6.3
      41.0      40.7
      42.0     100.0
      43.0      15.0
      44.0      81.6
      45.0       6.1
      53.0       2.2
      54.0       1.5
      55.0       2.0
      57.0      21.7
      58.0       1.2
      59.0       1.3
      60.0       4.4
      62.0       2.3
      71.0      24.0
      72.0       8.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₄ H₁₀ O₂	0.05 ml : 0.5 ml DMSO-d₆
1,4-butanediol

    Assign.     Shift(ppm)

      A             4.50
      B             3.408
      C             1.447

     Hz     ppm     Int.

   1804.20   4.515    561
   1799.07   4.502   1000
   1793.82   4.489    611
   1371.09   3.431    219
   1370.12   3.429    205
   1368.53   3.425    215
   1367.19   3.421    284
   1365.84   3.418    422
   1364.87   3.416    639
   1362.18   3.409    420
   1360.72   3.405    394
   1359.62   3.403    666
   1358.52   3.400    508
   1355.96   3.393    266
   1354.37   3.389    241
   1353.27   3.387    274
    585.57   1.466    361
    584.72   1.464    300
    582.03   1.457    469
    579.22   1.450    950
    576.42   1.443    503
    573.97   1.437    335
    573.00   1.434    427

in DMSO-d6

in CDCl3