ACETIC ACID 4-TERT-BUTYLPHENYL ESTER(3056-64-2) MS

Product NameACETIC ACID 4-TERT-BUTYLPHENYL ESTER

CAS 3056-64-2

Molecular FormulaC12H16O2

Molecular Weight192.25

InChIInChI=1S/C12H16O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h5-8H,1-4H3

InChIKey FSALNWWFUMHOAU-UHFFFAOYSA-N

SmilesC1(OC(=O)C)=CC=C(C(C)(C)C)C=C1

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ACETIC ACID 4-TERT-BUTYLPHENYL ESTER(3056-64-2) MS
Mass

MS-NW-2187          
p-tert-butylphenyl acetate
C12H16O2            (Mass of molecular ion:    192)

   Source Temperature: 280 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      15.0       2.0
      27.0       1.3
      29.0       1.4
      39.0       3.4
      41.0       6.9
      43.0       8.3
      51.0       1.3
      55.0       1.1
      63.0       1.0
      65.0       2.2
      77.0       3.7
      78.0       1.1
      79.0       1.5
      91.0       4.7
      94.0       1.0
      95.0       4.0
     105.0       1.2
     107.0      10.2
     119.0       1.4
     121.0       1.3
     134.0       1.5
     135.0     100.0
     136.0      10.1
     150.0      27.0
     151.0       3.0
     192.0       4.2

90 MHz in CDCl3

ACETIC ACID 4-TERT-BUTYLPHENYL ESTER(3056-64-2) MS

¹H NMR	89.56 MHz
C₁₂ H₁₆ O₂	0.04 ml : 0.5 ml CDCl₃
p-tert-butylphenyl acetate

    Assign.     Shift(ppm)

      A             7.37
      B             7.00
      C             2.271
      D             1.309

     Hz     ppm     Int.

    665.38   7.430     53
    658.75   7.356     22
    656.38   7.329     79
    630.56   7.041     89
    628.25   7.015     22
    622.00   6.946     34
    621.56   6.941     55
    203.38   2.271    446
    119.13   1.331     32
    117.25   1.310   1000
    115.31   1.288     36

in CDCl3