24621-61-2

(S)-(+)-1,3-丁二醇(24621-61-2)质谱(MS)

产品名称:(S)-(+)-1,3-丁二醇

CAS:24621-61-2

分子式:C4H10O2

分子量: 90.12

InChI:InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1

InChIKey: PUPZLCDOIYMWBV-BYPYZUCNSA-N

Smiles:C(O)C[C@@H](O)C

Mass

MS-NW-6427          
(S)-(+)-1,3-butanediol
C4H10O2             (Mass of molecular ion:     90)

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

      14.0       1.1
      15.0       6.2
      17.0       1.0
      18.0       5.5
      19.0      22.7
      26.0       2.7
      27.0      17.0
      28.0      24.0
      29.0      16.2
      30.0       1.8
      31.0      25.7
      37.0       1.0
      38.0       1.4
      39.0       8.1
      40.0       2.3
      41.0      13.1
      42.0      17.0
      43.0      91.8
      44.0      23.4
      45.0     100.0
      46.0       6.5
      47.0       2.2
      53.0       1.7
      54.0       2.4
      55.0       7.2
      56.0       1.4
      57.0      28.6
      58.0       1.7
      62.0       1.1
      71.0       3.1
      72.0      31.6
      73.0       2.0
      75.0      11.8
      85.0       1.6
     101.0       2.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₄ H₁₀ O₂	0.05 ml : 0.5 ml DMSO-d₆
(S)-(+)-1,3-butanediol

    Assign.     Shift(ppm)

      A             4.42
      B             4.39
      C             3.722
      D             3.479
      E             1.49
      F             1.054

     Hz     ppm     Int.

   1768.31   4.425    330
   1763.55   4.413    339
   1760.74   4.406    163
   1755.74   4.394    323
   1750.61   4.381    160
   1499.15   3.752     37
   1494.14   3.739     67
   1492.92   3.736     62
   1491.82   3.733     48
   1487.92   3.724     82
   1486.94   3.721     80
   1483.03   3.711     50
   1481.81   3.708     63
   1480.71   3.706     64
   1475.71   3.693     37
   1400.15   3.504     96
   1398.68   3.500    102
   1393.55   3.487    225
   1392.33   3.484    162
   1388.31   3.474    182
   1386.96   3.471    206
   1381.71   3.458    101
   1380.74   3.455     91
    615.48   1.541     47
    608.28   1.523    104
    601.93   1.507    162
    600.83   1.504    108
    598.02   1.497     83
    595.46   1.490    111
    594.48   1.488    165
    592.90   1.484    101
    591.19   1.480    148
    588.01   1.472     92
    586.06   1.467    151
    584.47   1.463     97
    579.35   1.450     90
    577.76   1.446     55
    572.63   1.433     42
    424.19   1.062   1000
    417.97   1.046    943

in CDCl3

in DMSO-d6