2419-73-0

DL-1,4-二氯-2,3-丁二醇(2419-73-0)核磁图(¹³CNMR)

产品名称:DL-1,4-二氯-2,3-丁二醇

CAS:2419-73-0

分子式:C4H8Cl2O2

分子量: 159.01

InChI:InChI=1S/C4H8Cl2O2/c5-1-3(7)4(8)2-6/h3-4,7-8H,1-2H2

InChIKey: SAUBRJOIKMVSRU-UHFFFAOYSA-N

Smiles:C(Cl)C(O)C(O)CCl

Mass

MS-IW-8230          
1,4-dichloro-2,3-butanediol
C4H8Cl2O2           (Mass of molecular ion:    158)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      14.0       1.4
      15.0      10.5
      18.0       3.0
      19.0       4.8
      26.0       2.0
      27.0      19.1
      28.0       4.1
      29.0      11.1
      31.0       5.3
      35.0       1.6
      36.0      12.8
      38.0       4.4
      39.0       3.8
      41.0       3.7
      42.0       7.5
      43.0      67.5
      44.0     100.0
      45.0      14.1
      47.0       1.4
      49.0       9.0
      50.0       4.3
      51.0       3.2
      52.0       1.1
      53.0       1.1
      55.0       5.1
      57.0       3.4
      60.0       1.4
      61.0       1.7
      62.0       1.8
      63.0      10.6
      65.0       3.6
      73.0       7.3
      75.0       1.1
      77.0       4.1
      78.0       6.2
      79.0      46.5
      80.0       3.4
      81.0      14.7
      86.0       4.2
      91.0      25.1
      92.0       1.2
      93.0       8.4
     105.0       1.0
     109.0      53.2
     110.0       1.9
     111.0      17.2

parameter in DMSO-d6

¹H NMR	300 MHz
C₄ H₈ Cl₂ O₂	0.037 g : 0.5 ml DMSO-d₆
1,4-dichloro-2,3-butanediol

    Parameter     ppm  Hz

      D(A)         5.3
     
      D(B)         3.720
      D(C)  *1     3.671
      D(D)  *1     3.505
       J(B,C)          5.5
       J(B,D)          6.1
       J(C,D)        -10.7

     Hz     ppm     Int.

   1590.00   5.300     45
   1122.30   3.741    385
   1116.84   3.723    886
   1111.26   3.704   1000
   1109.04   3.697    847
   1103.61   3.679    153
   1098.86   3.663    846
   1093.47   3.645    540
   1066.32   3.554     50
   1058.68   3.529    714
   1053.04   3.510    626
   1048.54   3.495    498
   1042.90   3.476    399
   1035.25   3.451     19

in DMSO-d6