540-18-1

丁酸戊酯(540-18-1)質(zhì)譜(MS)

產(chǎn)品名稱:丁酸戊酯

CAS:540-18-1

分子式:C9H18O2

分子量: 158.24

InChI:InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3

InChIKey: CFNJLPHOBMVMNS-UHFFFAOYSA-N

Smiles:C(OCCCCC)(=O)CCC

Mass

MS-NW-8457          
pentyl butyrate
C9H18O2             (Mass of molecular ion:    158)

   Source Temperature: 250 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      15.0       1.2
      26.0       1.0
      27.0      20.0
      28.0       4.6
      29.0      15.2
      31.0       1.5
      39.0       9.5
      40.0       2.0
      41.0      31.5
      42.0      33.6
      43.0     100.0
      44.0       3.9
      45.0       1.8
      53.0       1.0
      55.0      24.4
      56.0       1.6
      57.0       1.8
      60.0       7.7
      61.0       2.1
      69.0       6.5
      70.0      49.2
      71.0      91.1
      72.0       4.1
      73.0       5.8
      85.0       1.1
      86.0       1.4
      87.0       1.1
      88.0       4.6
      89.0      45.5
      90.0       2.0
     101.0       3.0
     115.0       1.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₉ H₁₈ O₂	0.05 ml : 0.5 ml CDCl₃
pentyl butyrate

    Assign.     Shift(ppm)

      A             4.059
      B             2.267
      C             1.70
      D             1.55
      E           1.4 to 1.38
      F             0.95
      G             0.94

     Hz     ppm     Int.

    370.56   4.138    217
    367.88   4.108     68
    364.13   4.066    519
    357.63   3.994    298
    212.19   2.370    148
    211.19   2.359    156
    204.13   2.280    369
    200.25   2.236     59
    197.50   2.206    302
    196.81   2.198    305
    166.63   1.861     59
    159.81   1.785    134
    159.06   1.777    151
    156.56   1.749     73
    156.19   1.744     75
    152.19   1.700    329
    145.19   1.622    343
    144.38   1.613    307
    143.94   1.608    319
    141.56   1.581    155
    139.88   1.562    211
    138.56   1.548    215
    137.25   1.533    259
    133.69   1.493    130
    132.31   1.478    131
    130.19   1.454    164
    124.94   1.396    366
    122.06   1.363    333
    121.00   1.352    290
    119.63   1.336    310
    118.13   1.320    324
    114.50   1.279    221
    110.81   1.238    173
    108.50   1.212     92
    106.94   1.195     69
    106.56   1.190     67
    106.06   1.185     67
    105.56   1.179     65
    105.13   1.174     67
    104.81   1.171     69
    103.44   1.155     58
    102.56   1.146     57
    101.06   1.129     57
    100.69   1.125     57
    100.00   1.117     57
     97.19   1.086     58
     96.63   1.079     62
     92.00   1.028    490
     85.06   0.950   1000
     81.38   0.909    589
     78.31   0.875    322
     77.50   0.866    380
     76.44   0.854    261
     71.63   0.800     66

in CDCl3