苯基丙二酸單芐酯(25774-02-1)質(zhì)譜(MS)

產(chǎn)品名稱:苯基丙二酸單芐酯

CAS:25774-02-1

分子式:C16H14O4

分子量: 270.28

InChI:InChI=1S/C16H14O4/c17-15(18)14(13-9-5-2-6-10-13)16(19)20-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)

InChIKey: QSBAHMROFICXDC-UHFFFAOYSA-N

Smiles:C(OCC1=CC=CC=C1)(=O)C(C1=CC=CC=C1)C(O)=O

¹HNMR

¹³CNMR

IR1

Mass

MS-KW-0585          
phenylmalonic acid monobenzyl ester
C16H14O4            (Mass of molecular ion:    270)

   Source Temperature: 170 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       1.5
      28.0       1.3
      39.0       3.7
      41.0       1.1
      44.0      19.7
      51.0       2.6
      63.0       2.4
      65.0       9.0
      77.0       3.1
      79.0       3.6
      89.0       4.6
      90.0       5.3
      91.0     100.0
      92.0       9.3
     107.0       2.9
     108.0       6.7
     118.0       5.0
     226.0      13.1
     227.0       2.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₆H₁₄O₄	0.039 g : 0.5 ml CDCl₃
benzyl hydrogen phenylmalonate

    Assign.     Shift(ppm)

     A          10.1
     B       7.35 to 7.27
     C *1        5.190
     D *1        5.172
     E           4.691

     Hz     ppm     Int.

   4030.61  10.083     18
   2954.87   7.392    196
   2953.34   7.388    164
   2950.29   7.380    328
   2947.09   7.372    427
   2946.63   7.371    429
   2944.80   7.366    596
   2941.59   7.358    189
   2938.24   7.350    316
   2937.17   7.347    296
   2935.34   7.343    602
   2934.88   7.342    647
   2933.96   7.339    572
   2932.59   7.336    409
   2930.61   7.331    739
   2928.01   7.325    761
   2926.64   7.321    213
   2924.50   7.316    222
   2923.59   7.313    423
   2922.37   7.310    319
   2921.45   7.308    385
   2918.25   7.300    767
   2917.64   7.299    633
   2916.42   7.295    912
   2913.82   7.289    330
   2911.99   7.284    228
   2910.16   7.280    159
   2907.57   7.273    573
   2904.36   7.265    343
   2903.91   7.264    346
   2902.38   7.260    233
   2899.79   7.254    265
   2897.65   7.249    206
   2885.14   7.217    135
   2085.27   5.217    119
   2072.91   5.186    756
   2069.10   5.176    738
   2056.89   5.146    114
   2047.73   5.123     17
   1875.00   4.691   1000

in CDCl3