3-苯丙酸乙酯(2021-28-5)紅外圖譜(IR1)

產(chǎn)品名稱:3-苯丙酸乙酯

CAS:2021-28-5

分子式:C11H14O2

分子量: 178.23

InChI:InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

InChIKey: JAGZUIGGHGTFHO-UHFFFAOYSA-N

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

Mass

MS-IW-9463          
ethyl 3-phenylpropionate
C11H14O2            (Mass of molecular ion:    178)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      26.0       1.0
      27.0       8.1
      28.0       2.2
      29.0       9.1
      39.0       5.2
      41.0       1.0
      43.0       2.5
      50.0       2.7
      51.0       9.7
      52.0       2.4
      52.5       1.6
      53.0       1.2
      55.0       1.0
      63.0       2.8
      65.0       7.7
      66.5       2.2
      76.0       1.2
      77.0      15.4
      78.0      10.6
      79.0      13.9
      89.0       1.8
      91.0      62.5
      92.0       6.3
     102.0       1.6
     103.0       9.7
     104.0     100.0
     105.0      44.7
     106.0       3.8
     107.0      46.1
     108.0       3.7
     131.0       2.3
     132.0       3.2
     133.0      13.8
     134.0       1.5
     149.0       2.0
     178.0      26.1
     179.0       3.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₄ O₂	0.05 ml : 0.5 ml CDCl₃
ethyl 3-phenylpropionate

    Assign.     Shift(ppm)

      A             7.267
      B             7.19
      C             7.18
      D             4.109
      E             2.937
      F             2.601
      G             1.212

     Hz     ppm     Int.

   2913.33   7.290     78
   2912.35   7.288    127
   2910.64   7.283     55
   2907.47   7.276     85
   2907.10   7.275     86
   2904.91   7.269    231
   2904.05   7.267    263
   2900.63   7.258     70
   2897.71   7.251    280
   2876.71   7.199    424
   2873.66   7.191    106
   2869.75   7.181    310
   2868.29   7.178    194
   2867.55   7.176    170
   2864.01   7.167     49
   2862.55   7.163     62
   2861.21   7.160     33
   1652.83   4.136    171
   1645.75   4.118    465
   1638.55   4.100    472
   1631.35   4.082    170
   1181.52   2.957    169
   1173.95   2.938    271
   1165.77   2.917    204
   1047.61   2.622    292
   1042.36   2.609     76
   1040.65   2.604    199
   1039.43   2.601    387
   1037.60   2.597     77
   1031.86   2.582    228
    491.70   1.231    570
    489.01   1.224     38
    484.50   1.213   1000
    477.29   1.195    548

in CDCl3