4845-50-5

2,3-二羥基-1,4-二氧雜環(huán)己烷(4845-50-5)紅外圖譜(IR2)

產(chǎn)品名稱(chēng):2,3-二羥基-1,4-二氧雜環(huán)己烷

CAS:4845-50-5

分子式:C4H8O4

分子量: 120.1

InChI:InChI=1S/C4H8O4/c5-3-4(6)8-2-1-7-3/h3-6H,1-2H2

InChIKey: YLVACWCCJCZITJ-UHFFFAOYSA-N

Smiles:O1CCOC(O)C1O

Mass

MS-IW-2136          
1,4-dioxane-2,3-diol
C4H8O4              (Mass of molecular ion:    120)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      12.0       1.5
      13.0       2.7
      14.0       5.0
      15.0      17.0
      17.0       1.5
      18.0       5.6
      19.0       3.6
      24.0       1.4
      25.0       2.9
      26.0       4.7
      27.0      10.9
      28.0      29.6
      29.0      85.5
      30.0      53.0
      31.0     100.0
      32.0      27.6
      33.0      74.3
      34.0       1.0
      40.0       1.2
      41.0       3.3
      42.0       8.0
      43.0      25.9
      44.0       6.7
      45.0       7.9
      56.0       7.7
      58.0      50.0
      59.0       1.9
      60.0       1.1
      61.0       6.4
      62.0      11.2
      90.0       1.0
     101.0       1.3
     102.0       1.1
     103.0       2.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₄ H₈ O₄	0.035 g : 0.5 ml DMSO-d₆
1,4-dioxane-2,3-diol

    Assign.     Shift(ppm)

      A             6.48
      B             4.320
      C     *1      3.818
      D     *1      3.41
     
     SIGNAL D OVERLAPPED BY H2O SIGNAL AT 3.4 PPM.

     Hz     ppm     Int.

   2597.29   6.499     74
   2594.60   6.493    350
   2593.51   6.490    271
   2589.97   6.481    254
   2588.75   6.478    377
   2586.06   6.471     85
   1731.93   4.334     71
   1729.37   4.328    295
   1728.27   4.325    249
   1724.61   4.316    237
   1723.51   4.313    297
   1720.83   4.306     75
   1534.30   3.840     80
   1531.62   3.833    250
   1523.07   3.812    286
   1520.63   3.805     96
   1519.78   3.803     95
   1377.20   3.447     35
   1368.04   3.424    133
   1365.48   3.417   1000
   1358.03   3.399    149
   1357.06   3.396    285
   1354.37   3.389     99

KBr disc