26782-74-1

(S)-2-Chloro-3-methylbutyric acid(26782-74-1) MS

Product Name(S)-2-Chloro-3-methylbutyric acid

CAS 26782-74-1

Molecular FormulaC5H9ClO2

Molecular Weight136.58

InChIInChI=1S/C5H9ClO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/t4-/m0/s1

InChIKey DDTJFSPKEIAZAM-BYPYZUCNSA-N

SmilesC(O)(=O)[C@@H](Cl)C(C)C

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¹HNMR

¹³CNMR

IR1

(S)-2-Chloro-3-methylbutyric acid(26782-74-1) MS
Mass

MS-IW-7595          
(S)-2-chloro-3-methylbutyric acid
C5H9ClO2            (Mass of molecular ion:    136)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0      11.2
      28.0       2.3
      29.0       6.8
      36.0       2.9
      38.0       1.8
      39.0      11.2
      40.0       1.7
      41.0      30.4
      42.0       2.3
      43.0      46.0
      44.0       3.4
      45.0       3.6
      49.0       1.1
      51.0       1.1
      53.0       2.2
      54.0       1.0
      55.0      10.3
      56.0       3.7
      57.0       1.9
      59.0       2.4
      63.0       1.5
      76.0       9.0
      78.0       2.9
      82.0       1.6
      83.0       2.3
      85.0       3.9
      91.0       1.6
      94.0     100.0
      95.0       2.6
      96.0      36.2
     100.0       2.0
     101.0       4.6

400 MHz in CDCl3

(S)-2-Chloro-3-methylbutyric acid(26782-74-1) MS

¹H NMR	399.65 MHz
C₅ H₉ Cl O₂	0.05 ml : 0.5 ml CDCl₃
(S)-2-chloro-3-methylbutyric acid

    Assign.     Shift(ppm)

      A            11.1
      B             4.198
      C             2.362
      D     *1      1.089
      E     *1      1.073

     Hz     ppm     Int.

   4440.50  11.111     26
   1680.92   4.206    368
   1674.87   4.191    391
    961.07   2.405     25
    954.30   2.388     73
    947.52   2.371    110
    941.29   2.356    109
    934.70   2.339     79
    928.10   2.323     29
    438.68   1.098    689
    432.09   1.082   1000
    425.86   1.066    784

in CDCl3