65813-53-8

2-苯丙基异丁酸酯(65813-53-8)核磁图(¹HNMR)

产品名称:2-苯丙基异丁酸酯

CAS:65813-53-8

分子式:C13H18O2

分子量: 206.28

InChI:InChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3

InChIKey: LZTCJUAHYXNKRE-UHFFFAOYSA-N

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

Mass

MS-NW-5685          
2-phenylpropyl isobutyrate
C13H18O2            (Mass of molecular ion:    206)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      27.0       4.7
      28.0       1.2
      39.0       3.7
      41.0       8.5
      42.0       1.4
      43.0      51.4
      44.0       1.5
      51.0       3.3
      63.0       1.1
      65.0       1.6
      70.0       1.0
      71.0      47.4
      72.0       2.3
      77.0       6.6
      78.0       4.1
      79.0       4.3
      91.0      13.1
      92.0       1.3
     103.0       5.2
     104.0       4.5
     105.0      27.9
     106.0       3.1
     115.0       1.4
     117.0       7.1
     118.0     100.0
     119.0      11.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₃ H₁₈ O₂	0.04 ml : 0.5 ml CDCl₃
2-phenylpropyl isobutyrate

    Assign.     Shift(ppm)

      A          7.45 to 7.06
      B     *1      4.184
      C     *1      4.135
      D             3.100
      E             2.476
      F             1.298
      G     *2      1.105
      J     *2      1.092
     
     J(B,C)=-10.7HZ. J(B,D)=7.2HZ. J(C,D)=7.0HZ. J(D,F)=7.0HZ. J(E,G)=7.0HZ.
     J(E,J)=7.0HZ.

     Hz     ppm     Int.

    656.69   7.333     33
    655.13   7.315     43
    653.31   7.295    134
    651.38   7.274    147
    649.50   7.253    896
    648.56   7.242    954
    646.63   7.221    195
    645.75   7.211    133
    645.25   7.205    128
    643.38   7.184     75
    642.81   7.178     76
    641.19   7.160     67
    388.13   4.334     33
    380.94   4.254     45
    377.38   4.214    302
    374.94   4.187    296
    370.19   4.134    347
    368.00   4.109    340
    364.19   4.067     35
    357.19   3.989     42
    288.00   3.216     57
    280.94   3.137    111
    273.88   3.059    109
    267.00   2.982     56
    237.06   2.647     37
    230.00   2.569     80
    222.94   2.490    115
    215.94   2.412     96
    209.13   2.336     55
    119.69   1.337    977
    112.69   1.259    886
    102.25   1.142    929
    100.88   1.127   1000
     95.25   1.064    832
     93.94   1.049    866

in CDCl3