23597-82-2

烟酸己酯(23597-82-2)红外图谱(IR1)

产品名称:烟酸己酯

CAS:23597-82-2

分子式:C12H17NO2

分子量: 207.27

InChI:InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3

InChIKey: RVYGVBZGSFLJKH-UHFFFAOYSA-N

Smiles:C1=NC=CC=C1C(OCCCCCC)=O

Mass

MS-NW-2155          
hexyl nicotinate
C12H17NO2           (Mass of molecular ion:    207)

   Source Temperature: 270 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      18.0       2.0
      27.0       7.6
      28.0       2.3
      29.0       8.2
      39.0       4.3
      41.0      15.2
      42.0      14.5
      43.0      20.0
      50.0       3.3
      51.0      16.1
      52.0       2.6
      53.0       1.3
      54.0       1.5
      55.0      17.2
      56.0      32.9
      57.0       3.1
      69.0      11.3
      70.0       1.1
      77.0       1.7
      78.0      34.0
      79.0       7.2
      80.0       1.1
      83.0       1.6
      84.0      11.6
      85.0       1.0
     105.0       6.0
     106.0      66.1
     107.0       5.6
     123.0      10.2
     124.0     100.0
     125.0       7.1
     137.0      14.6
     138.0       1.1
     150.0       5.3
     151.0       3.7
     164.0      16.2
     165.0       5.4
     178.0       2.8
     179.0       1.4
     206.0       5.3
     207.0       1.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₁₇ N O₂	0.05 ml : 0.5 ml CDCl₃
hexyl nicotinate

    Assign.     Shift(ppm)

      A             9.243
      B             8.780
      C             8.304
      D             7.400
      E             4.359
      F             1.783
      G             1.451
      J             1.35
      K             0.909

     Hz     ppm     Int.

   3694.15   9.244    166
   3511.05   8.786    128
   3507.54   8.777    128
   3325.04   8.320    173
   3322.91   8.315    255
   3321.08   8.310    180
   3317.11   8.301    176
   3314.97   8.295    259
   3313.14   8.291    175
   2963.71   7.416    160
   2958.83   7.404    163
   2955.78   7.396    160
   2950.90   7.384    144
   1755.52   4.393     31
   1753.85   4.389     35
   1749.11   4.377    524
   1742.40   4.360   1000
   1735.69   4.344    500
    727.08   1.820    106
    720.21   1.803    273
    713.35   1.785    318
    705.26   1.765    283
    698.55   1.748    122
    595.86   1.491     51
    594.79   1.489     60
    587.92   1.472    156
    586.70   1.469    140
    585.02   1.464    133
    583.04   1.459    148
    580.29   1.452    193
    577.24   1.445    149
    575.26   1.440    134
    572.97   1.434    154
    572.05   1.432    150
    567.02   1.419     69
    565.95   1.417     84
    563.20   1.410     51
    559.08   1.399     47
    552.83   1.384     95
    548.25   1.372    209
    547.03   1.369    277
    543.06   1.359    394
    539.86   1.351    552
    536.04   1.342    501
    532.53   1.333    390
    529.17   1.325    143
    526.89   1.319     84
    525.67   1.316     70
    523.38   1.310     46
    519.41   1.300     35
    376.89   0.944     62
    375.82   0.941     65
    374.15   0.937     84
    372.47   0.932     95
    369.72   0.926    392
    367.13   0.919    220
    364.38   0.912    309
    362.85   0.908    971
    359.34   0.900    221
    357.67   0.895    191
    355.53   0.890    289

in CDCl3