91-20-3

萘(91-20-3)质谱(MS)

产品名称:萘

CAS:91-20-3

分子式:C10H8

分子量: 128.17

InChI:InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

InChIKey: UFWIBTONFRDIAS-UHFFFAOYSA-N

Smiles:C1=C2C(C=CC=C2)=CC=C1

Mass

MS-NW-1434          
naphthalene
C10H8               (Mass of molecular ion:    128)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      39.0       1.4
      50.0       2.8
      51.0       7.2
      62.0       1.3
      63.0       4.6
      64.0       6.8
      74.0       2.7
      75.0       3.2
      76.0       2.4
      77.0       3.4
      78.0       2.3
     101.0       2.1
     102.0       6.1
     126.0       5.2
     127.0      10.8
     128.0     100.0
     129.0      11.0

400 MHz in CDCl3

parameter in acetone-d6

parameter CS2

90 MHz in CDCl3

parameter in CCl4

¹H NMR	399.65 MHz
C₁₀ H₈	10.5 mg : 0.5 ml CDCl₃
naphthalene

    Assign.     Shift(ppm)

      A             7.841
      B             7.475

     Hz     ppm     Int.

   3142.58   7.864     52
   3141.36   7.861     88
   3138.55   7.854    796
   3136.84   7.849    105
   3135.25   7.845    549
   3132.45   7.838    580
   3130.49   7.834    130
   3129.03   7.830    831
   3126.10   7.823     88
   3125.00   7.820     64
   2995.61   7.496     92
   2994.75   7.494     99
   2991.94   7.487   1000
   2988.53   7.478    589
   2985.60   7.471    597
   2984.25   7.468     86
   2982.42   7.463    864
   2980.71   7.459     51
   2979.37   7.455     68
   2978.76   7.454     64

¹H NMR	300 MHz
C₁₀ H₈	1 M in acetone-d₆
naphthalene

    Parameter     ppm  Hz

      D(A)         7.854
      D(B)         7.461
       J(A,A')         0.75
       J(A,A'')        0.85
       J(A,A''')      -0.47
       J(A,B)          8.32
       J(A,B')         1.24
       J(A,B'')       -0.14
       J(A,B''')       0.22
       J(A',A'')      -0.47
       J(A',A''')      0.85
       J(A',B)         1.24
       J(A',B')        8.32
       J(A',B'')       0.22
       J(A',B''')     -0.14
       J(A'',A''')
                       0.75
       J(A'',B)       -0.14
       J(A'',B')       0.22
       J(A'',B'')      8.32
       J(A'',B''')
                       1.24
       J(A''',B)       0.22
       J(A''',B')     -0.14
       J(A''',B'')
                       1.24
       J(A''',B''')
                       8.32
       J(B,B')         6.84
       J(B,B'')        0.28
       J(B,B''')       0.12
       J(B',B'')       0.12
       J(B',B''')      0.28
       J(B'',B''')
                       6.84
     
     CASSIDEI,L. & SCIACOVELLI,O. ORG.MAGN.RESON. 15, 257 (1981)

     Hz     ppm     Int.

   2363.94   7.880     94
   2361.14   7.870    806
   2357.82   7.859    688
   2354.92   7.850    715
   2351.57   7.839    916
   2348.55   7.828    120
   2246.13   7.487    118
   2242.96   7.477   1000
   2239.60   7.465    732
   2236.62   7.455    737
   2233.35   7.444    869
   2230.34   7.434     89

¹H NMR	300 MHz
C₁₀ H₈	5 wt% in CS₂
naphthalene

    Parameter     ppm  Hz

      D(A)         7.685
      D(B)         7.338
       J(A,A')         0.74
       J(A,A'')        0.85
       J(A,A''')      -0.45
       J(A,B)          8.28
       J(A,B')         1.24
       J(A,B'')       -0.10
       J(A,B''')       0.23
       J(A',A'')      -0.45
       J(A',A''')      0.85
       J(A',B)         1.24
       J(A',B')        8.28
       J(A',B'')       0.23
       J(A',B''')     -0.10
       J(A'',A''')
                       0.74
       J(A'',B)       -0.10
       J(A'',B')       0.23
       J(A'',B'')      8.28
       J(A'',B''')
                       1.24
       J(A''',B)       0.23
       J(A''',B')     -0.10
       J(A''',B'')
                       1.24
       J(A''',B''')
                       8.28
       J(B,B')         6.85
       J(B,B'')        0.25
       J(B,B''')       0.10
       J(B',B'')       0.10
       J(B',B''')      0.25
       J(B'',B''')
                       6.85
     
     CRECELY,R.W. & GOLDSTEIN,J.H. ORG.MAGN.RESON. 2, 613 (1970)

     Hz     ppm     Int.

   2313.21   7.711     90
   2310.46   7.702    779
   2307.12   7.690    677
   2304.26   7.681    710
   2300.89   7.670    901
   2297.88   7.660    118
   2209.22   7.364    119
   2206.03   7.353   1000
   2202.67   7.342    733
   2199.71   7.332    738
   2196.45   7.321    852
   2193.42   7.311     86

¹H NMR	89.56 MHz
C₁₀ H₈	0.045 g : 0.5 ml CDCl₃
naphthalene

    Assign.     Shift(ppm)

      A             7.807
      B             7.448

     Hz     ppm     Int.

    708.56   7.912     53
    707.56   7.901     74
    704.81   7.870    577
    701.50   7.833    562
    698.63   7.801    574
    695.25   7.763    895
    692.06   7.728    193
    689.06   7.694     30
    678.56   7.577     28
    678.06   7.572     27
    677.75   7.568     28
    676.63   7.556     31
    674.31   7.530    184
    671.00   7.493   1000
    667.44   7.453    606
    664.69   7.422    619
    661.44   7.386    632
    658.88   7.357     77
    658.75   7.356     77
    657.88   7.346     68

¹H NMR	300 MHz
C₁₀ H₈	0.8 M in CCl₄
naphthalene

    Parameter     ppm  Hz

      D(A)         7.671
      D(B)         7.316
       J(A,A')         0.74
       J(A,A'')        0.85
       J(A,A''')      -0.44
       J(A,B)          8.28
       J(A,B')         1.25
       J(A,B'')       -0.15
       J(A,B''')       0.23
       J(A',A'')      -0.44
       J(A',A''')      0.85
       J(A',B)         1.25
       J(A',B')        8.28
       J(A',B'')       0.23
       J(A',B''')     -0.15
       J(A'',A''')
                       0.74
       J(A'',B)       -0.15
       J(A'',B')       0.23
       J(A'',B'')      8.28
       J(A'',B''')
                       1.25
       J(A''',B)       0.28
       J(A''',B')     -0.15
       J(A''',B'')
                       1.25
       J(A''',B''')
                       8.28
       J(B,B')         6.82
       J(B,B'')        0.29
       J(B,B''')       0.10
       J(B',B'')       0.10
       J(B',B''')      0.29
       J(B'',B''')
                       6.82
     
     CASSIDEI,L. & SCIACOVELLI,O. ORG.MAGN.RESON. 15, 257 (1981)

     Hz     ppm     Int.

   2309.00   7.697     86
   2306.24   7.687    787
   2302.91   7.676    670
   2300.06   7.667    701
   2296.70   7.656    907
   2293.72   7.646    116
   2202.60   7.342    115
   2199.43   7.331   1000
   2196.07   7.320    718
   2193.11   7.310    723
   2189.86   7.300    854
   2186.87   7.290     82

in CDCl3