57526-28-0

2-甲基丁酰氯(57526-28-0)質(zhì)譜(MS)

產(chǎn)品名稱(chēng):2-甲基丁酰氯

CAS:57526-28-0

分子式:C5H9ClO

分子量: 120.58

InChI:InChI=1S/C5H9ClO/c1-3-4(2)5(6)7/h4H,3H2,1-2H3

InChIKey: XRPVXVRWIDOORM-UHFFFAOYSA-N

Smiles:C(Cl)(=O)C(C)CC

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3775          
(+-)-2-methylbutyryl chloride
C5H9ClO             (Mass of molecular ion:    120)

   Source Temperature: 210 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      26.0       3.4
      27.0      15.8
      28.0       7.8
      29.0      42.1
      30.0       1.1
      36.0       1.0
      38.0       1.8
      39.0      12.2
      40.0       1.7
      41.0      47.9
      42.0       3.8
      43.0       1.1
      50.0       1.4
      51.0       1.4
      53.0       1.8
      55.0       7.5
      56.0       7.4
      57.0     100.0
      58.0       4.9
      63.0       3.0
      65.0       1.0
      69.0       1.3
      74.0       5.0
      84.0       1.0
      85.0      16.3
      87.0       1.3
      91.0       1.1
      92.0      18.9
      93.0       1.0
      94.0       6.1
     105.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₅ H₉ Cl O	0.05 ml : 0.5 ml CDCl₃
(+-)-2-methylbutyryl chloride

    Assign.     Shift(ppm)

      A             2.820
      B     *1      1.828
      C     *1      1.618
      D             1.283
      E             0.979
     
     J(A,B)=7.0HZ
     J(A,C)=7.3HZ
     J(B,C)=-14.0HZ

     Hz     ppm     Int.

   1137.70   2.847    101
   1130.98   2.830    186
   1124.27   2.814    197
   1117.40   2.796    114
    746.31   1.868     76
    739.29   1.850    117
    732.27   1.833    149
    725.25   1.815    157
    717.93   1.797    110
    710.45   1.778     34
    666.66   1.669     31
    659.18   1.650     88
    652.77   1.634    131
    651.70   1.631     99
    645.29   1.615    156
    638.73   1.599     94
    637.82   1.596    102
    631.41   1.580     72
    516.51   1.293   1000
    509.49   1.275    972
    398.86   0.999    561
    391.39   0.980    946
    383.91   0.961    511

in CDCl3