2049-96-9

苯甲酸正戊酯(2049-96-9)質(zhì)譜(MS)

產(chǎn)品名稱:苯甲酸正戊酯

CAS:2049-96-9

分子式:C12H16O2

分子量: 192.25

InChI:InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3

InChIKey: QKNZNUNCDJZTCH-UHFFFAOYSA-N

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

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3823          
pentyl benzoate
C12H16O2            (Mass of molecular ion:    192)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       2.3
      29.0       2.3
      39.0       2.2
      41.0       4.7
      42.0       7.0
      43.0       3.0
      50.0       2.4
      51.0       9.3
      55.0       7.7
      69.0       2.3
      70.0      18.8
      71.0       1.1
      76.0       2.0
      77.0      39.3
      78.0       3.3
      79.0       5.5
     105.0     100.0
     106.0       8.9
     122.0      20.1
     123.0      88.2
     124.0       6.9
     135.0       1.1
     192.0       2.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₁₆ O₂	0.05 ml : 0.5 ml CDCl₃
pentyl benzoate

    Assign.     Shift(ppm)

      A             8.049
      B             7.525
      C             7.420
      D             4.309
      E             1.758
      F             1.41
      G             1.38
      J             0.926

     Hz     ppm     Int.

   3223.75   8.067     73
   3221.92   8.062    387
   3221.31   8.061    378
   3220.70   8.059    498
   3215.58   8.046    161
   3213.62   8.042    572
   3212.16   8.038    520
   3017.82   7.552     66
   3016.48   7.548    126
   3015.14   7.545     77
   3011.11   7.535     92
   3009.03   7.530    298
   3007.08   7.525    118
   3003.05   7.515    139
   3001.71   7.511    239
   3000.24   7.508    137
   2972.78   7.439    393
   2971.31   7.435    189
   2966.06   7.422    328
   2964.97   7.419    582
   2959.23   7.405    122
   2957.64   7.401    284
   2956.91   7.399    217
   1729.13   4.327    470
   1722.41   4.310    945
   1715.70   4.294    520
    717.77   1.796     61
    715.45   1.791     33
    710.94   1.779    193
    703.49   1.761    274
    696.41   1.743    254
    691.65   1.731     46
    689.70   1.726    101
    581.67   1.456     39
    575.81   1.441     95
    572.88   1.434    135
    569.34   1.425    182
    567.38   1.420    193
    564.58   1.413    320
    560.30   1.402    363
    557.50   1.395    423
    554.69   1.388    313
    553.34   1.385    278
    549.93   1.377    132
    548.10   1.372    176
    546.63   1.368    153
    543.58   1.361     68
    541.02   1.354     88
    538.57   1.348     70
    533.57   1.336     33
    377.08   0.944    501
    375.12   0.939    166
    370.12   0.927   1000
    365.23   0.914    178
    362.92   0.909    413
    360.23   0.902     75

in CDCl3