13511-38-1

3-氯特戊酸(13511-38-1)质谱(MS)

产品名称:3-氯特戊酸

CAS:13511-38-1

分子式:C5H9ClO2

分子量: 136.58

InChI:InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)

InChIKey: YBJGQSNSAWZZHL-UHFFFAOYSA-N

Smiles:C(O)(=O)C(C)(C)CCl

Mass

MS-KW-0553          
3-chloro-2,2-dimethylpropionic acid
C5H9ClO2            (Mass of molecular ion:    136)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       2.0
      18.0       2.0
      26.0       2.2
      27.0      18.8
      28.0       6.0
      29.0      23.6
      30.0       1.0
      31.0       3.0
      35.0       1.8
      36.0      16.3
      37.0       2.1
      38.0       7.8
      39.0      29.6
      40.0       5.0
      41.0      44.8
      42.0       8.5
      43.0       9.3
      44.0       8.4
      45.0      16.7
      49.0       4.9
      50.0       2.3
      51.0       3.7
      53.0       6.9
      54.0       4.2
      55.0     100.0
      56.0      26.3
      57.0       4.9
      58.0       1.3
      59.0      11.1
      60.0       1.1
      63.0      14.0
      65.0       4.6
      69.0       2.2
      70.0       7.7
      72.0       2.7
      73.0       1.0
      75.0       2.0
      77.0       1.0
      82.0       3.8
      83.0       2.9
      85.0       5.6
      86.0       2.1
      87.0       7.3
      90.0       6.9
      91.0      93.0
      92.0       6.4
      93.0      29.8
      94.0       1.3
     100.0      13.4
     101.0      38.5
     102.0       2.3
     103.0       1.3
     121.0       2.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₅ H₉ Cl O₂	0.039 g : 0.5 ml CDCl₃
3-chloro-2,2-dimethylpropionic acid

    Assign.     Shift(ppm)

      A            11.3
      B             3.631
      C             1.331

     Hz     ppm     Int.

   1451.11   3.631    476
    532.38   1.333   1000

in CDCl3

KBr disc

nujol mull

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