1-氯己烷(544-10-5)質(zhì)譜(MS)

產(chǎn)品名稱:1-氯己烷

CAS:544-10-5

分子式:C6H13Cl

分子量: 120.62

InChI:InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3

InChIKey: MLRVZFYXUZQSRU-UHFFFAOYSA-N

Smiles:C(Cl)CCCCC

Mass

MS-NW-1039          
1-chlorohexane
C6H13Cl             (Mass of molecular ion:    120)

   Source Temperature: 250 °C
   Sample Temperature: 130 °C
   Reservoir, 75 eV

      15.0       1.3
      18.0       3.2
      26.0       2.2
      27.0      27.0
      28.0       5.0
      29.0      32.0
      31.0       1.4
      38.0       1.2
      39.0      16.7
      40.0       2.9
      41.0      59.0
      42.0      44.7
      43.0      72.0
      44.0       2.5
      49.0       3.0
      51.0       1.4
      53.0       3.7
      54.0       3.9
      55.0      81.1
      56.0      56.5
      57.0      14.7
      62.0       1.2
      63.0       4.7
      65.0       1.5
      67.0       2.7
      69.0      22.1
      70.0       2.1
      71.0       2.8
      82.0       1.2
      83.0       1.3
      84.0       4.2
      91.0     100.0
      92.0       4.5
      93.0      32.0
      94.0       1.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₃ Cl	0.04 ml : 0.5 ml CDCl₃
1-chlorohexane

    Assign.     Shift(ppm)

      A             3.533
      B             1.78
      C          1.56 to 1.14
      D             0.90

     Hz     ppm     Int.

    326.25   3.643     38
    322.94   3.606    387
    320.00   3.574     52
    319.00   3.562     47
    316.44   3.534   1000
    309.75   3.459    594
    165.69   1.851     89
    158.94   1.775    161
    152.63   1.705    147
    121.63   1.359    458
    119.50   1.335    598
    117.88   1.317    612
     86.06   0.961    233
     82.44   0.921    190
     80.50   0.899    903
     73.75   0.824    154

in CDCl3