環(huán)己基乙酸乙酯(5452-75-5)質(zhì)譜(MS)

產(chǎn)品名稱:環(huán)己基乙酸乙酯

CAS:5452-75-5

分子式:C10H18O2

分子量: 170.25

InChI:InChI=1S/C10H18O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3

InChIKey: ZBDAMDWKXGTKBT-UHFFFAOYSA-N

Smiles:C1(CC(OCC)=O)CCCCC1

Mass

MS-NW-8981          
ethyl cyclohexylacetate
C10H18O2            (Mass of molecular ion:    170)

   Source Temperature: 260 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       3.4
      28.0       1.4
      29.0       7.7
      39.0       4.6
      41.0      11.3
      42.0       2.2
      43.0       3.5
      45.0       5.2
      53.0       3.0
      54.0       4.2
      55.0      22.6
      56.0       1.6
      60.0      29.5
      61.0      26.3
      67.0       6.8
      68.0       1.7
      69.0       1.4
      70.0      19.9
      71.0       1.2
      73.0       2.2
      79.0       2.0
      80.0       1.4
      81.0      10.3
      82.0       4.5
      83.0       5.3
      88.0     100.0
      89.0      21.8
      90.0       1.3
      91.0       1.2
      95.0       3.1
      97.0      12.8
      98.0       1.0
      99.0       1.8
     125.0      15.9
     126.0       1.4
     127.0       1.0
     170.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₁₈ O₂	0.05 ml : 0.5 ml CDCl₃
ethyl cyclohexylacetate

    Assign.     Shift(ppm)

      A             4.121
      B             2.169
      C             1.78
      D             1.72
      E             1.69
      F             1.65
      J             1.27
      K             1.253
      L             1.15
      M             0.967
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   1658.08   4.149    157
   1650.88   4.131    458
   1643.80   4.114    460
   1639.16   4.102     32
   1636.60   4.096    167
    870.36   2.178    464
    863.40   2.161    463
    720.70   1.804     39
    716.80   1.794     53
    713.26   1.785     58
    709.59   1.776     72
    706.18   1.767     69
    702.51   1.758     58
    695.80   1.742    137
    694.21   1.738    136
    692.26   1.733    145
    687.87   1.722    144
    684.20   1.712    200
    681.40   1.705    235
    679.57   1.701    200
    678.34   1.698    185
    674.68   1.689    135
    669.07   1.675    171
    661.62   1.656     51
    660.40   1.653     47
    660.03   1.652     47
    658.94   1.649     47
    656.01   1.642     61
    654.05   1.637     64
    652.47   1.633     68
    650.88   1.629     54
    649.17   1.625     47
    527.47   1.320     38
    524.05   1.312     31
    517.94   1.296     76
    514.53   1.288    101
    511.47   1.280     91
    507.93   1.271    543
    505.00   1.264    145
    500.85   1.254   1000
    496.22   1.242     86
    493.65   1.236    532
    489.14   1.224     97
    473.88   1.186     52
    471.19   1.180     41
    465.21   1.165     51
    461.79   1.156     72
    452.88   1.134     40
    449.83   1.126     68
    446.66   1.118     38
    404.30   1.012     50
    401.61   1.005     50
    392.33   0.982    114
    390.01   0.976    115
    380.37   0.952     95
    380.13   0.952     95
    378.17   0.947    105
    368.90   0.924     40
    364.38   0.912     33

in CDCl3