98-73-7

4-tert-Butylbenzoic acid(98-73-7) MS

Product Name4-tert-Butylbenzoic acid

CAS 98-73-7

Molecular FormulaC11H14O2

Molecular Weight178.23

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

InChIKey KDVYCTOWXSLNNI-UHFFFAOYSA-N

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

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4-tert-Butylbenzoic acid(98-73-7) MS
Mass

MS-NW-1639          
p-tert-butylbenzoic acid
C11H14O2            (Mass of molecular ion:    178)

   Source Temperature: 240 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0       2.6
      29.0       2.7
      39.0       7.1
      41.0      19.1
      45.0       1.8
      50.0       2.5
      51.0       4.8
      52.0       1.0
      53.0       1.2
      57.0       1.2
      58.0       1.2
      63.0       2.1
      65.0       3.2
      72.0       1.1
      74.0       1.0
      75.0       1.5
      76.0       1.3
      77.0       7.7
      78.0       1.6
      79.0       6.8
      89.0       1.2
      90.0       1.1
      91.0      23.6
      92.0       1.8
     102.0       1.1
     103.0       2.9
     105.0       2.4
     107.0       3.6
     115.0       4.0
     116.0       1.1
     117.0       3.3
     118.0       2.0
     119.0       1.7
     123.0       1.3
     135.0      22.2
     136.0       2.2
     145.0       1.8
     163.0     100.0
     164.0      11.3
     165.0       1.0
     178.0      21.0
     179.0       2.6

90 MHz in CDCl3

4-tert-Butylbenzoic acid(98-73-7) MS

¹H NMR	89.56 MHz
C₁₁ H₁₄ O₂	0.046 g : 0.5 ml CDCl₃
p-tert-butylbenzoic acid

    Assign.     Shift(ppm)

      A            10.
      B             8.047
      C             7.497
      D             1.355

     Hz     ppm     Int.

    725.72   8.104     59
    717.35   8.010     68
    716.92   8.005     71
    675.05   7.538     80
    666.33   7.441     52
    121.34   1.355   1000
    119.37   1.333     53

in CDCl3