4224-62-8

6-氯己酸(4224-62-8)质谱(MS)

产品名称:6-氯己酸

CAS:4224-62-8

分子式:C6H11ClO2

分子量: 150.6

InChI:InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)

InChIKey: XWWKSLXUVZVGSP-UHFFFAOYSA-N

Smiles:C(O)(=O)CCCCCCl

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-9547          
6-chlorohexanoic acid
C6H11ClO2           (Mass of molecular ion:    150)

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

      18.0       2.2
      26.0       1.3
      27.0      11.3
      28.0       6.6
      29.0       6.9
      31.0       1.4
      36.0       5.8
      38.0       2.5
      39.0      10.0
      40.0       2.5
      41.0      18.6
      42.0       9.2
      43.0       7.4
      45.0       8.0
      49.0       1.6
      51.0       1.3
      53.0       4.3
      54.0       4.6
      55.0      24.3
      56.0       1.9
      57.0       1.3
      59.0       1.8
      60.0     100.0
      61.0       3.5
      62.0       1.0
      63.0       1.7
      65.0       1.0
      67.0       3.5
      68.0       9.3
      69.0       6.4
      70.0       1.0
      71.0       1.3
      73.0      27.0
      74.0       1.4
      81.0       2.2
      87.0       6.6
      96.0       5.3
      97.0       1.8
     104.0       1.6
     114.0       1.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₆ H₁₁ Cl O₂	0.05 ml : 0.5 ml CDCl₃
6-chlorohexanoic acid

    Assign.     Shift(ppm)

      A            11.7
      B             3.543
      C             2.386
      D             1.801
      E             1.672
      F             1.505

     Hz     ppm     Int.

   1422.84   3.561    567
   1416.24   3.544   1000
   1409.47   3.527    558
    961.07   2.405    446
    953.75   2.387    732
    949.17   2.376     52
    946.24   2.368    463
    733.95   1.837    130
    727.17   1.820    302
    724.24   1.813     95
    720.03   1.802    325
    716.18   1.793     80
    715.08   1.790     90
    712.15   1.782    338
    705.37   1.765    148
    683.58   1.711     97
    676.25   1.693    270
    673.50   1.686     93
    672.40   1.683     78
    668.37   1.673    320
    660.68   1.654    274
    653.17   1.635    135
    615.99   1.542    118
    615.07   1.540    121
    610.31   1.528    166
    607.56   1.521    270
    603.72   1.511    144
    600.42   1.503    349
    597.86   1.496    145
    595.11   1.490    120
    592.73   1.484    132
    591.44   1.480    150
    585.40   1.465     54
    584.30   1.463     55

in CDCl3