627-00-9

4-CHLOROBUTYRIC ACID(627-00-9) MS

Product Name4-CHLOROBUTYRIC ACID

CAS 627-00-9

Molecular FormulaC4H7ClO2

Molecular Weight122.55

InChIInChI=1S/C4H7ClO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)

InChIKey IPLKGJHGWCVSOG-UHFFFAOYSA-N

SmilesC(O)(=O)CCCCl

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4-CHLOROBUTYRIC ACID(627-00-9) MS
Mass

MS-NW-5116          
4-chlorobutyric acid
C4H7ClO2            (Mass of molecular ion:    122)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       1.4
      26.0       2.8
      27.0      12.8
      28.0      12.1
      29.0       6.8
      31.0       1.4
      36.0       6.2
      37.0       1.1
      38.0       2.0
      39.0       9.0
      40.0       2.9
      41.0      19.9
      42.0      15.7
      43.0       7.4
      45.0       9.5
      49.0       3.7
      51.0       1.1
      55.0       3.1
      56.0       3.0
      57.0       1.1
      58.0       3.3
      60.0     100.0
      61.0       2.5
      63.0       1.2
      68.0       1.3
      69.0       1.2
      73.0       1.7
      76.0       1.0
      77.0       1.1
      85.0       1.6
      86.0       4.0
      87.0       4.4
     105.0       1.5

90 MHz in CDCl3

4-CHLOROBUTYRIC ACID(627-00-9) MS

¹H NMR	89.56 MHz
C₄ H₇ Cl O₂	0.04 ml : 0.5 ml CDCl₃
4-chlorobutyric acid

    Assign.     Shift(ppm)

      A            11.8
      B             3.614
      C             2.564
      D             2.111

     Hz     ppm     Int.

   1058.46  11.819    382
    330.35   3.689    459
    327.78   3.660     56
    324.11   3.619   1000
    322.40   3.600    106
    317.87   3.550    569
    238.75   2.666    220
    237.46   2.652    203
    236.01   2.636     44
    231.91   2.590    332
    231.14   2.581    410
    230.46   2.574    552
    228.32   2.550     83
    224.39   2.506    479
    223.54   2.496    420
    216.78   2.421     32
    201.75   2.253    121
    200.29   2.237    128
    198.07   2.212     50
    194.91   2.177    378
    192.77   2.153    123
    188.24   2.102    404
    186.62   2.084    197
    183.63   2.051     61
    181.92   2.032    226
    180.47   2.016    127
    179.87   2.009    134
    176.37   1.970     33
    175.00   1.954     65
    173.63   1.939     59

in CDCl3