2-ISOBUTOXYETHYL BENZOATE(5451-76-3) IR1

Product Name2-ISOBUTOXYETHYL BENZOATE

CAS 5451-76-3

Molecular FormulaC13H18O3

Molecular Weight222.28

InChIInChI=1S/C13H18O3/c1-2-3-9-15-10-11-16-13(14)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3

InChIKey NMBQBIACXMPEQB-UHFFFAOYSA-N

SmilesC(OC(=O)C1=CC=CC=C1)COCCCC

Request For Quotation

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3492          
2-butoxyethyl benzoate
C13H18O3            (Mass of molecular ion:    222)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      27.0       4.5
      28.0       2.1
      29.0      10.7
      31.0       1.6
      39.0       2.7
      41.0      13.0
      42.0       1.2
      43.0       4.6
      44.0       5.8
      45.0       7.5
      50.0       3.3
      51.0      11.1
      55.0       2.8
      56.0      44.2
      57.0      50.0
      58.0       2.5
      71.0       6.4
      72.0       1.3
      73.0       2.6
      74.0       1.1
      75.0       1.7
      76.0       2.4
      77.0      41.1
      78.0       3.3
      79.0       1.5
      85.0      25.1
      86.0       1.7
      87.0       3.6
      91.0       1.8
      92.0       1.4
     100.0      22.4
     101.0       1.9
     105.0     100.0
     106.0       8.3
     117.0       2.3
     120.0       1.5
     122.0      18.8
     123.0       8.4
     135.0       1.8
     149.0       6.6
     150.0       6.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₁₈ O₃	0.05 ml : 0.5 ml CDCl₃
2-butoxyethyl benzoate

    Assign.     Shift(ppm)

      A             8.066
      B             7.538
      C             7.423
      D             4.467
      E             3.758
      F             3.520
      G             1.577
      J             1.378
      K             0.911

     Hz     ppm     Int.

   3228.39   8.079    354
   3227.42   8.076    449
   3226.32   8.073    267
   3225.71   8.072    230
   3223.51   8.066     63
   3222.05   8.063    143
   3220.21   8.058    462
   3218.87   8.055    397
   3022.09   7.562     53
   3020.75   7.559     88
   3020.02   7.557     72
   3019.41   7.556     76
   3018.68   7.554     57
   3016.72   7.549     46
   3015.26   7.545     79
   3013.31   7.540    190
   3012.57   7.539    171
   3011.47   7.536    101
   3009.03   7.530     37
   3007.20   7.525     90
   3005.86   7.522    144
   3005.13   7.520    112
   3004.52   7.518     98
   3003.91   7.517     65
   2973.75   7.441    298
   2967.04   7.425    266
   2965.82   7.422    391
   2960.21   7.408    103
   2958.50   7.403    181
   2957.89   7.402    186
   1790.77   4.481    334
   1787.23   4.472    254
   1785.89   4.469    376
   1784.79   4.466    232
   1781.13   4.457    368
   1507.69   3.773    315
   1504.03   3.764    235
   1502.69   3.761    344
   1501.10   3.757    246
   1497.92   3.749    315
   1413.33   3.537    303
   1406.74   3.520    575
   1400.15   3.504    310
    646.00   1.617     65
    639.16   1.600    181
    632.20   1.582    240
    629.88   1.577    165
    624.27   1.563    219
    621.22   1.555     56
    617.68   1.546    109
    570.19   1.427     49
    562.74   1.409    155
    557.13   1.395    119
    555.18   1.390    227
    549.80   1.376    139
    547.49   1.370    238
    542.36   1.358     90
    540.16   1.352    157
    535.03   1.339     37
    532.96   1.334     54
    371.46   0.930    550
    364.14   0.912   1000
    356.69   0.893    481

in CDCl3

liquid film

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