2,5-Bis(1,1-dimethylbutyl)hydroquinone monomethyl ether(109870-95-3) ¹³C NMR

Product Name2,5-Bis(1,1-dimethylbutyl)hydroquinone monomethyl ether

CAS 109870-95-3

Molecular Formula

Molecular Weight

InChIInChI=1S/C19H32O2/c1-8-10-18(3,4)14-13-17(21-7)15(12-16(14)20)19(5,6)11-9-2/h12-13,20H,8-11H2,1-7H3

InChIKey MYGNMZZLRWDFID-UHFFFAOYSA-N

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

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Mass

MS-IW-6136          
2,5-bis(1,1-dimethylbutyl)-4-methoxyphenol
C19H32O2            (Mass of molecular ion:    292)

   Source Temperature: 120 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      41.0       2.2
      43.0       4.6
      55.0       1.5
      69.0       1.2
      85.0       2.3
      91.0       1.4
     115.0       1.0
     147.0       1.0
     151.0       1.7
     163.0       1.2
     165.0       2.1
     177.0       1.4
     179.0       1.4
     191.0       4.1
     192.0       1.2
     205.0       2.7
     206.0       5.1
     207.0       1.2
     221.0       2.9
     235.0       3.8
     249.0     100.0
     250.0      18.0
     251.0       1.9
     277.0       1.3
     292.0      39.2
     293.0       8.2
     294.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₉ H₃₂ O₂	0.039 g : 0.5 ml CDCl₃
2,5-bis(1,1-dimethylbutyl)-4-methoxyphenol

    Assign.     Shift(ppm)

      A             6.707
      B             6.474
      C             4.36
      D             3.763
      E             1.74
      F     *1      1.355
      G     *1      1.281
      J     *2      1.08
      K     *2      1.00
      L     *3      0.837
      M     *3      0.806

     Hz     ppm     Int.

   2680.66   6.708    166
   2587.65   6.475    196
   1744.63   4.366    192
   1504.15   3.764    667
    711.79   1.782     84
    707.03   1.770     56
    703.74   1.761     66
    703.13   1.760     66
    699.22   1.750     60
    694.95   1.739    105
    693.12   1.735    100
    688.35   1.723     58
    685.06   1.715     64
    684.33   1.713     64
    680.54   1.703     56
    676.15   1.692     90
    541.63   1.356   1000
    512.08   1.282    988
    443.12   1.109     39
    438.60   1.098     31
    435.67   1.091     52
    431.27   1.080     42
    426.64   1.068     50
    423.83   1.061     35
    418.95   1.049     43
    414.43   1.037     43
    411.99   1.031     30
    409.91   1.026     34
    406.98   1.019     51
    402.59   1.008     42
    398.68   0.998     46
    398.07   0.997     47
    395.63   0.990     31
    395.02   0.989     30
    391.36   0.980     32
    390.26   0.977     36
    341.80   0.856    154
    334.59   0.838    284
    329.35   0.825    170
    327.27   0.819    138
    322.27   0.807    266
    314.82   0.788     97

in CDCl3

KBr disc

nujol mull

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2,5-Bis(1,1-dimethylbutyl)hydroquinone monomethyl ether(109870-95-3) ¹³C NMR