2,4-Di-tert-butylphenol(96-76-4) IR2

Product Name2,4-Di-tert-butylphenol

CAS 96-76-4

Molecular FormulaC14H22O

Molecular Weight206.32

InChIInChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

InChIKey ICKWICRCANNIBI-UHFFFAOYSA-N

SmilesC1(O)=CC=C(C(C)(C)C)C=C1C(C)(C)C

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Mass

MS-NW-1860          
2,4-di-tert-butylphenol
C14H22O             (Mass of molecular ion:    206)

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

      27.0       2.3
      29.0       7.6
      39.0       4.9
      41.0      15.9
      51.0       2.6
      52.0       1.0
      53.0       1.9
      55.0       2.4
      57.0      32.5
      58.0       1.4
      60.0       2.4
      63.0       1.3
      64.0       1.1
      65.0       2.6
      66.0       1.7
      73.0       3.0
      74.0       5.8
      77.0       4.3
      78.0       1.0
      79.0       1.9
      88.0       2.1
      91.0       5.7
     103.0       1.3
     105.0       2.2
     107.0       3.8
     115.0       4.0
     116.0       1.4
     117.0       1.9
     119.0       1.5
     121.0       1.5
     128.0       2.2
     129.0       1.3
     131.0       1.2
     133.0       1.9
     135.0       2.6
     147.0       2.3
     149.0       1.0
     161.0       2.1
     163.0       5.0
     175.0       4.2
     191.0     100.0
     192.0      14.4
     193.0       1.2
     206.0      15.6
     207.0       2.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₄ H₂₂ O	0.047 g : 0.5 ml CDCl₃
2,4-di-tert-butylphenol

    Assign.     Shift(ppm)

      A             7.295
      B             7.060
      C             6.568
      D             4.60
      E     *1      1.414
      F     *1      1.290
     
     J(A,B)=2.4HZ
     J(B,C)=8.2HZ

     Hz     ppm     Int.

    654.81   7.312     29
    652.38   7.285     36
    638.13   7.126     27
    629.94   7.034     34
    627.50   7.007     29
    591.56   6.606     52
    583.38   6.514     36
    412.38   4.605     55
    126.69   1.415    828
    117.44   1.312     25
    115.56   1.291   1000
    113.69   1.270     48

in CDCl3