6630-01-9

Benzene, 1-(1,1-dimethylethyl) -3-e(6630-01-9)质谱(MS)

产品名称:Benzene, 1-(1,1-dimethylethyl) -3-e

CAS:6630-01-9

分子式:C13H20

分子量: 176.3

InChI:InChI=1S/C13H20/c1-6-11-7-10(2)8-12(9-11)13(3,4)5/h7-9H,6H2,1-5H3

InChIKey: URDKTSKLGNWKDB-UHFFFAOYSA-N

Smiles:C1(C(C)(C)C)=CC(C)=CC(CC)=C1

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3600          
3-tert-butyl-5-ethyltoluene
C13H20              (Mass of molecular ion:    176)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      29.0       1.7
      39.0       2.0
      41.0       5.5
      51.0       1.3
      53.0       1.1
      55.0       1.3
      57.0       1.5
      64.0       1.0
      65.0       2.5
      71.0       2.1
      72.0       1.4
      73.0       2.0
      77.0       3.3
      79.0       1.2
      80.5       1.0
      91.0       5.6
      93.0       6.9
     103.0       1.3
     105.0       9.9
     115.0       4.0
     116.0       1.6
     117.0       2.7
     119.0       4.1
     121.0       3.9
     128.0       2.2
     129.0       2.1
     130.0       1.0
     131.0       2.6
     133.0      16.4
     134.0       1.8
     145.0       2.1
     161.0     100.0
     162.0      13.4
     176.0      20.2
     177.0       2.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₂₀	0.05 ml : 0.5 ml CDCl₃
3-tert-butyl-5-ethyltoluene

    Assign.     Shift(ppm)

      A             7.019
      B             6.837
      C             2.597
      D             2.314
      E             1.301
      F             1.224

     Hz     ppm     Int.

   2806.27   7.022    140
   2805.18   7.020    156
   2804.69   7.018    151
   2804.08   7.017    123
   2732.79   6.838     73
   2732.06   6.837     75
   1049.80   2.627     32
   1042.11   2.608     98
   1034.42   2.589    103
   1026.86   2.570     37
    925.54   2.316    299
    924.93   2.315    367
    519.90   1.301   1000
    497.07   1.244    213
    489.38   1.225    404
    481.81   1.206    223

in CDCl3

liquid film

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