P-TOLYL ISOBUTYRATE(103-93-5) MS

Product NameP-TOLYL ISOBUTYRATE

CAS 103-93-5

Molecular FormulaC11H14O2

Molecular Weight178.23

InChIInChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3

InChIKey UPPSFGGDKACIKP-UHFFFAOYSA-N

SmilesC(OC1=CC=C(C)C=C1)(=O)C(C)C

Request For Quotation

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-9449          
p-tolyl isobutyrate
C11H14O2            (Mass of molecular ion:    178)

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

      27.0       5.1
      39.0       3.7
      41.0       5.5
      42.0       2.4
      43.0      52.3
      44.0       1.8
      51.0       2.5
      52.0       1.6
      53.0       1.9
      55.0       1.1
      65.0       2.4
      70.0       7.8
      71.0      16.0
      77.0       7.8
      78.0       2.0
      79.0       4.8
      80.0       3.5
      90.0       2.7
      91.0       4.2
     107.0      22.7
     108.0     100.0
     109.0       8.1
     178.0      13.7
     179.0       1.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₄ O₂	0.05 ml : 0.5 ml CDCl₃
p-tolyl isobutyrate

    Assign.     Shift(ppm)

      A             7.132
      B             6.933
      C             2.759
      D             2.306
      E             1.287

     Hz     ppm     Int.

   2857.67   7.151     31
   2855.71   7.146    182
   2854.98   7.144    196
   2853.64   7.141     87
   2852.78   7.139     69
   2849.12   7.130     79
   2846.92   7.124    232
   2846.31   7.123    210
   2844.36   7.118     44
   2843.63   7.116     37
   2777.47   6.950     45
   2774.78   6.944    309
   2772.83   6.939    103
   2768.31   6.927     95
   2766.36   6.922    256
   2763.67   6.916     38
   1116.94   2.795     51
   1109.86   2.778    125
   1102.91   2.760    167
   1095.95   2.743    128
   1088.87   2.725     55
    921.88   2.307    622
    523.44   1.310     31
    517.94   1.296   1000
    515.50   1.290     79
    510.99   1.279    971
    505.49   1.265     39

in CDCl3