DULCITOL(6051-87-2) ¹³C NMR

Product NameDULCITOL

CAS 6051-87-2

Molecular FormulaC19H12O2

Molecular Weight272.3

InChIInChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H

InChIKey OUGIDAPQYNCXRA-UHFFFAOYSA-N

SmilesC12=CC=C3C(=C1C(=O)C=C(C1=CC=CC=C1)O2)C=CC=C3

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Mass

MS-NW-6846          
3-phenyl-1H-benzo(f)chromen-1-one
C19H12O2            (Mass of molecular ion:    272)

   Source Temperature: 250 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      18.0       1.5
      27.0       2.0
      28.0       1.0
      31.0       1.9
      38.0       1.6
      39.0       6.4
      50.0       6.7
      51.0       9.4
      52.0       3.1
      61.0       1.5
      62.0       7.1
      63.0      13.7
      64.0       3.2
      65.0       1.8
      74.0       7.0
      75.0       7.3
      76.0       7.0
      77.0       6.3
      81.5       1.0
      86.0       3.9
      87.0       6.3
      88.0      11.1
      89.0       5.5
      93.5       1.2
      94.0       1.3
      94.5       5.3
      95.0       1.5
      98.0       2.1
      99.0       1.6
     100.0       1.4
     101.0       1.7
     102.0       7.9
     105.0       3.1
     106.0       1.2
     106.5       4.3
     107.0       5.0
     107.5       8.8
     108.0       2.9
     110.0       1.0
     111.0       1.0
     113.0      14.8
     114.0      66.1
     115.0      24.5
     116.0       5.8
     122.0      14.5
     122.5       3.1
     126.0       3.9
     129.0       1.6
     136.0       1.7
     139.0       2.5
     142.0      33.6
     143.0       4.2
     144.0      24.2
     145.0       2.7
     163.0       1.5
     170.0      50.4
     171.0       6.3
     187.0       1.5
     188.0       1.0
     189.0       3.7
     213.0       5.9
     214.0       2.1
     215.0      16.2
     216.0       3.3
     242.0       1.1
     243.0       4.5
     244.0      76.9
     245.0      15.8
     246.0       1.7
     271.0       7.3
     272.0     100.0
     273.0      20.7
     274.0       2.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₉ H₁₂ O₂	0.037 g : 0.5 ml CDCl₃
3-phenyl-1H-benzo(f)chromen-1-one

    Assign.     Shift(ppm)

      A            10.059
      B             8.039
      C             7.896
      D             7.851
      E     *1      7.726
      F     *1      7.570
      G             7.546
      J          7.51 to 7.48
      K             6.938
     
     ASSIGNED BY C-H COSY.
     J(B,G)=9.0HZ

     Hz     ppm     Int.

   4025.12  10.072    162
   4024.51  10.071    168
   4024.05  10.069    168
   4016.42  10.050    171
   4015.81  10.049    172
   4015.35  10.048    170
   3217.77   8.052    236
   3208.77   8.029    260
   3164.52   7.919     32
   3160.86   7.910    272
   3158.72   7.904    295
   3157.20   7.900     95
   3155.52   7.896    250
   3154.45   7.894    219
   3153.38   7.891    152
   3152.01   7.887    177
   3151.09   7.885    293
   3148.50   7.879     42
   3146.06   7.873     30
   3142.55   7.864    142
   3141.94   7.862    144
   3141.33   7.861    150
   3134.61   7.844    161
   3133.85   7.842    162
   3133.24   7.840    169
   3096.62   7.749    115
   3095.09   7.745    105
   3089.60   7.731    173
   3088.07   7.727    219
   3086.40   7.723    108
   3080.90   7.709    127
   3079.53   7.706    121
   3035.74   7.596    145
   3034.52   7.593    154
   3028.72   7.579    135
   3027.65   7.576    234
   3026.43   7.573    147
   3019.56   7.556    502
   3010.71   7.534    381
   3002.62   7.514     73
   3002.17   7.512     74
   3000.79   7.509    101
   2998.50   7.503    656
   2996.52   7.498    507
   2993.32   7.490    301
   2991.64   7.486    325
   2989.81   7.482     75
   2987.82   7.477     95
   2772.98   6.939   1000

in CDCl3