Antioxidant 1076(2082-79-3) ¹H NMR

CAS 2082-79-3

Molecular FormulaC35H62O3

Molecular Weight530.86

InChIInChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3

InChIKey SSDSCDGVMJFTEQ-UHFFFAOYSA-N

SmilesC1(CCC(OCCCCCCCCCCCCCCCCCC)=O)=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1

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Mass

MS-IW-6347          
octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
C35H62O3            (Mass of molecular ion:    530)

   Source Temperature: 180 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      17.0       1.1
      18.0       5.5
      27.0       1.6
      28.0       1.5
      29.0       4.7
      39.0       3.1
      41.0      18.2
      42.0       2.5
      43.0      22.2
      53.0       1.1
      54.0       1.5
      55.0      23.2
      56.0      10.7
      57.0      56.7
      58.0       2.6
      67.0       2.9
      68.0       2.0
      69.0      17.5
      70.0       6.6
      71.0      11.9
      81.0       2.3
      82.0       3.0
      83.0      15.3
      84.0       4.6
      85.0       6.9
      91.0       1.4
      95.0       1.7
      96.0       1.9
      97.0      13.2
      98.0       3.1
      99.0       1.5
     105.0       1.0
     107.0       2.3
     110.0       1.0
     111.0       6.9
     112.0       2.1
     119.0       1.1
     120.0       1.0
     121.0       1.4
     125.0       3.3
     126.0       1.5
     129.0       1.2
     131.0       1.0
     133.0       1.4
     139.0       1.4
     143.0       1.1
     145.0       1.2
     147.0      14.8
     148.0       2.4
     149.0       8.5
     150.0       1.4
     159.0       1.2
     161.0       7.0
     162.0       1.1
     163.0       6.1
     167.0       4.1
     175.0       1.9
     176.0       1.7
     177.0       1.2
     179.0       2.3
     185.0       1.6
     187.0       3.2
     189.0      10.1
     190.0       1.4
     191.0       1.9
     201.0       1.5
     203.0      11.8
     204.0       2.3
     205.0       5.0
     206.0       1.4
     207.0       4.5
     217.0       5.6
     218.0       1.3
     219.0      30.9
     220.0       5.3
     221.0       2.0
     222.0       1.8
     232.0       7.0
     233.0       3.0
     235.0       1.3
     245.0       2.5
     252.0       2.0
     260.0       1.1
     261.0       1.1
     263.0       5.0
     277.0       2.0
     278.0       7.7
     279.0       1.4
     459.0       1.9
     474.0       3.7
     475.0       1.3
     515.0      48.9
     516.0      18.4
     517.0       3.3
     530.0     100.0
     531.0      38.4
     532.0       8.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₃₅ H₆₂ O₃	0.039 g : 0.5 ml CDCl₃
octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate

    Assign.     Shift(ppm)

      A             6.995
      B             5.07
      C             4.070
      D             2.868
      E             2.595
      F             1.611
      G             1.428
      J             1.30
      K             1.26
      L             0.878

     Hz     ppm     Int.

   2795.78   6.996    109
   2026.98   5.072     70
   1633.67   4.088     26
   1626.83   4.071     57
   1620.00   4.054     28
   1147.46   2.872     27
   1138.92   2.850     24
   1044.68   2.614     29
   1036.25   2.593     31
   1028.69   2.574     22
    570.68   1.428   1000
    519.78   1.301     39
    512.33   1.282     37
    501.83   1.256    657
    358.28   0.897     26
    351.56   0.880     85
    344.48   0.862     32

in CDCl3