326-78-3

3-FLUORO-4-N-OCTYLOXYBENZOIC ACID(326-78-3) MS

Product Name3-FLUORO-4-N-OCTYLOXYBENZOIC ACID

CAS 326-78-3

Molecular FormulaC15H21FO3

Molecular Weight268.32

InChIInChI=1S/C15H21FO3/c1-2-3-4-5-6-7-10-19-14-9-8-12(15(17)18)11-13(14)16/h8-9,11H,2-7,10H2,1H3,(H,17,18)

InChIKey SQVFTDZEUGEJTQ-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC=C(OCCCCCCCC)C(F)=C1

Request For Quotation

3-FLUORO-4-N-OCTYLOXYBENZOIC ACID(326-78-3) MS
Mass

MS-IW-6966          
3-fluoro-4-(octyloxy)benzoic acid
C15H21FO3           (Mass of molecular ion:    268)

   Source Temperature: 160 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      17.0       1.0
      18.0       5.6
      27.0       6.0
      28.0       4.4
      29.0      14.9
      39.0       5.0
      40.0       1.0
      41.0      36.9
      42.0      12.1
      43.0      55.3
      44.0       2.9
      51.0       1.4
      53.0       2.1
      54.0       2.2
      55.0      33.1
      56.0      31.5
      57.0      58.0
      58.0       2.5
      63.0       1.4
      64.0       1.3
      67.0       2.5
      68.0       3.5
      69.0      21.8
      70.0      49.6
      71.0      35.7
      72.0       1.9
      77.0       1.0
      81.0       1.1
      82.0       9.0
      83.0      38.9
      84.0      22.6
      85.0       2.1
      92.0       1.5
      93.0       1.0
      94.0       1.4
      97.0       4.9
      99.0       1.2
     111.0       3.7
     112.0      50.1
     113.0       5.6
     139.0      23.6
     140.0       2.0
     156.0     100.0
     157.0      55.6
     158.0       4.6
     169.0       2.2
     268.0      33.6
     269.0       6.4

400 MHz at 50C

3-FLUORO-4-N-OCTYLOXYBENZOIC ACID(326-78-3) MS

¹H NMR	399.65 MHz
C₁₅ H₂₁ F O₃	0.040 g : 0.5 ml CDCl₃ at 50C
3-fluoro-4-(octyloxy)benzoic acid

    Assign.     Shift(ppm)

      A            11.
      B             7.855
      C             7.788
      D             6.976
      E             4.097
      F             1.839
      G             1.476
      J             1.34
      K             1.30
      L             0.889

     Hz     ppm     Int.

   3145.52   7.871    137
   3144.42   7.868    164
   3143.50   7.866    169
   3142.40   7.863    154
   3137.09   7.850    149
   3135.81   7.847    167
   3134.89   7.845    181
   3133.80   7.842    167
   3119.33   7.806    277
   3117.31   7.801    228
   3107.79   7.777    271
   3105.77   7.772    243
   2796.59   6.998    198
   2788.16   6.977    324
   2779.92   6.956    192
   1644.47   4.115    359
   1637.87   4.099    754
   1631.28   4.082    375
    749.70   1.876     82
    742.92   1.859    238
    735.96   1.842    279
    728.09   1.822    260
    721.49   1.806    104
    605.37   1.515     42
    598.77   1.499    122
    597.12   1.495    110
    591.63   1.481    190
    583.39   1.460    159
    576.24   1.442     78
    560.67   1.403     34
    557.93   1.397     41
    557.56   1.396     41
    552.80   1.384    100
    550.96   1.379    105
    546.94   1.369    141
    544.74   1.364    169
    542.36   1.358    193
    541.07   1.354    222
    538.33   1.348    236
    535.76   1.341    264
    533.75   1.336    302
    530.63   1.328    247
    527.34   1.320    315
    521.66   1.306    368
    518.36   1.298    547
    516.71   1.293    494
    512.50   1.283    291
    505.91   1.266     75
    502.06   1.257     34
    501.51   1.255     35
    361.94   0.906    294
    359.92   0.901    200
    358.46   0.897    204
    358.09   0.897    204
    355.16   0.889   1000
    348.02   0.871    354

in CDCl3