103-52-6

丁酸苯乙酯(103-52-6)質(zhì)譜(MS)

產(chǎn)品名稱:丁酸苯乙酯

CAS:103-52-6

分子式:C12H16O2

分子量: 192.25

InChI:InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

InChIKey: WFNDDSQUKATKNX-UHFFFAOYSA-N

Smiles:C(OCCC1=CC=CC=C1)(=O)CCC

Mass

MS-NW-0899          
phenethyl butyrate
C12H16O2            (Mass of molecular ion:    192)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       5.7
      39.0       3.9
      41.0       5.8
      42.0       1.0
      43.0      31.1
      44.0       1.0
      51.0       3.2
      63.0       1.1
      65.0       3.5
      71.0      26.5
      72.0       1.2
      77.0       5.1
      78.0       3.1
      79.0       2.7
      91.0       6.9
      92.0       1.2
     103.0       3.8
     104.0     100.0
     105.0      16.6
     106.0       1.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₁₆ O₂	0.04 ml : 0.5 ml CDCl₃
phenethyl butyrate

    Assign.     Shift(ppm)

      A          7.41 to 7.09
      B             4.284
      C             2.932
      D             2.249
      E             1.618
      F             0.920

     Hz     ppm     Int.

    658.50   7.353     43
    653.25   7.294    130
    651.50   7.275     86
    649.31   7.251   1000
    648.38   7.240    952
    645.63   7.209    130
    644.06   7.192     58
    643.69   7.188     64
    642.94   7.179     74
    640.81   7.156     43
    640.38   7.151     44
    391.25   4.369    224
    384.19   4.290    501
    377.19   4.212    292
    269.38   3.008    229
    262.25   2.929    407
    255.19   2.850    181
    210.56   2.352    124
    209.50   2.340    133
    202.50   2.262    297
    195.81   2.187    247
    195.13   2.179    224
    163.56   1.827     46
    157.00   1.754     75
    156.06   1.743    100
    149.13   1.666    199
    148.06   1.654    109
    142.13   1.587    143
    141.38   1.579    145
    140.94   1.574    167
    135.63   1.515     47
    134.25   1.499    124
    127.31   1.422     41
     88.63   0.990    377
     81.75   0.913    771
     81.13   0.906    405
     74.94   0.837    134
     74.06   0.827    218
     73.06   0.816    101

in CDCl3