40248-63-3

（-）—孟氧基乙酸(40248-63-3)紅外圖譜(IR2)

產(chǎn)品名稱:（-）—孟氧基乙酸

CAS:40248-63-3

分子式:C12H22O3

分子量: 214.3

InChI:InChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)/t9-,10+,11-/m1/s1

InChIKey: CILPHQCEVYJUDN-OUAUKWLOSA-N

Smiles:C(O)(=O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C

Mass

MS-NW-3655          
(-)-menthoxyacetic acid
C12H22O3            (Mass of molecular ion:    214)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       1.1
      27.0      14.5
      28.0       3.6
      29.0      15.1
      30.0       1.0
      31.0       9.5
      39.0      13.4
      40.0       2.4
      41.0      48.3
      42.0       5.7
      43.0      25.0
      44.0       1.4
      45.0       2.7
      51.0       1.7
      52.0       1.0
      53.0      10.3
      54.0       8.1
      55.0      59.6
      56.0      14.1
      57.0      22.8
      58.0       1.1
      59.0       2.2
      60.0       2.7
      61.0       5.6
      65.0       2.4
      66.0       1.2
      67.0      33.1
      68.0      17.0
      69.0      37.2
      70.0       6.9
      71.0      42.6
      72.0       2.1
      73.0       1.5
      77.0       4.1
      79.0       5.2
      80.0       8.9
      81.0     100.0
      82.0      47.9
      83.0      41.6
      84.0       3.7
      85.0       5.9
      91.0       1.7
      93.0       2.9
      94.0       6.2
      95.0      85.4
      96.0      28.1
      97.0       8.6
      99.0       5.3
     102.0       1.6
     109.0      14.2
     110.0       8.7
     111.0       2.5
     113.0       1.0
     115.0       2.2
     123.0      45.8
     124.0       4.8
     129.0      92.2
     130.0       6.6
     137.0       7.1
     138.0      37.7
     139.0      11.2
     140.0       1.1
     143.0       5.9
     155.0      11.3
     156.0       1.3
     157.0       2.5

400 MHz in CDCl3

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₂₂ O₃	0.035 g : 0.5 ml CDCl₃
(-)-menthoxyacetic acid

    Assign.     Shift(ppm)

      A     *1      4.202
      B     *1      4.102
      C             3.213
      D             2.222
      E             2.062
      F             1.651
      G             1.34
      J             1.32
      K             0.97
      L             0.929
      M     *2      0.911
      N             0.86
      P     *2      0.786
     
     ASSIGNED BY C-H COSY.

     Hz     ppm     Int.

   1690.55   4.231    198
   1673.83   4.189    392
   1645.02   4.117    392
   1628.42   4.075    200
   1293.09   3.236     44
   1286.62   3.220     82
   1282.47   3.209     82
   1276.00   3.193     48
   1271.73   3.183     44
    889.53   2.226     59
    886.96   2.220     60
    882.57   2.209     46
    879.88   2.202     47
    830.69   2.079     50
    829.59   2.076     51
    818.60   2.049     55
    816.89   2.045     54
    670.65   1.679     66
    666.99   1.669     92
    663.21   1.660     88
    661.13   1.655     62
    659.67   1.651     69
    656.49   1.643     97
    653.44   1.636     92
    650.27   1.628     72
    541.26   1.355     56
    540.53   1.353     54
    538.21   1.347     71
    535.16   1.340     55
    531.01   1.329     52
    528.32   1.322     76
    525.63   1.316     71
    515.87   1.291     47
    399.90   1.001     54
    396.97   0.994     49
    391.48   0.980     63
    387.45   0.970     73
    384.40   0.962     74
    379.39   0.950    142
    375.00   0.939    713
    372.31   0.932    121
    367.80   0.921   1000
    360.60   0.903    709
    356.32   0.892     97
    349.73   0.876     87
    346.56   0.868     71
    338.13   0.847     57
    336.67   0.843     51
    334.84   0.838     56
    317.87   0.796    705
    310.91   0.778    696

¹H NMR	89.56 MHz
C₁₂ H₂₂ O₃	0.032 g : 0.5 ml CDCl₃
(-)-menthoxyacetic acid

    Assign.     Shift(ppm)

      A            10.1
      B     *1      4.206
      C     *1      4.387
      D             3.218
      E             2.21
      F             2.06
      G             1.66
      J             1.66
      K             1.36
      L             1.32
      M          1.05 to 0.81
      N          1.05 to 0.81
      P          1.05 to 0.81
      Q             0.931
      R     *2      0.913
      S     *2      0.787
     
     THE SHIFT VALUES WERE OBTAINED AT 400MHZ.

     Hz     ppm     Int.

    883.96   9.871     58
    388.55   4.339     55
    372.00   4.154    606
    369.43   4.125    629
    352.81   3.940     57
    290.55   3.245     56
    286.67   3.201     55
    192.41   2.149     72
    192.11   2.146     70
    190.14   2.124     71
    189.84   2.120     72
    154.32   1.724     80
    154.03   1.720     81
    152.56   1.704     94
    147.44   1.647     58
    147.07   1.643     62
    144.80   1.617    127
    142.16   1.588     74
    120.41   1.345     59
    119.75   1.338     58
    118.95   1.329     62
    118.43   1.323     68
    117.85   1.316     70
    117.04   1.307     60
    116.67   1.303     57
    116.38   1.300     57
    115.94   1.295     58
    115.50   1.290     57
    114.84   1.283     54
    110.16   1.231     57
    109.86   1.227     57
    109.57   1.224     56
    109.06   1.218     57
    107.81   1.204     69
    107.67   1.203     69
     99.10   1.107     83
     96.24   1.075     52
     95.87   1.071     52
     95.14   1.063     52
     94.56   1.056     53
     94.41   1.055     53
     93.46   1.044     54
     92.94   1.038     55
     92.58   1.034     54
     87.89   0.982    195
     85.25   0.952   1000
     80.13   0.895    463
     78.22   0.874    731
     74.05   0.827    787
     70.31   0.786     71
     69.21   0.773     72
     68.92   0.770     72
     67.16   0.750    666

in CDCl3