2-BROMO-3-METHYLBUTYRIC ACID(10323-40-7)IR

Product Name2-BROMO-3-METHYLBUTYRIC ACID

CAS 10323-40-7

Molecular FormulaC5H9BrO2

Molecular Weight181.03

InChIInChI=1S/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)

InChIKey UEBARDWJXBGYEJ-UHFFFAOYSA-N

SmilesC(O)(=O)C(Br)C(C)C

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Mass

MS-NW-1811          
2-bromoisovaleric acid
C5H9BrO2            (Mass of molecular ion:    180)

   Source Temperature: 240 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       5.1
      18.0       1.3
      26.0       4.5
      27.0      42.4
      28.0       7.2
      29.0      35.1
      31.0       3.6
      37.0       2.8
      38.0       6.4
      39.0      49.0
      40.0       7.7
      41.0      88.5
      42.0       7.3
      43.0      91.1
      44.0       6.5
      45.0      11.7
      50.0       2.4
      51.0       2.7
      53.0       6.4
      54.0       2.7
      55.0      36.2
      56.0       9.0
      57.0      12.1
      58.0       1.0
      59.0      17.8
      60.0       2.6
      68.0       4.5
      69.0       4.4
      71.0       1.2
      73.0       3.9
      79.0       1.8
      80.0       4.6
      81.0       1.9
      82.0       4.5
      83.0       9.4
      84.0       1.3
      85.0       9.0
      86.0       2.4
     100.0       3.6
     101.0      25.0
     102.0       1.5
     107.0       1.0
     120.0       7.9
     121.0       1.5
     122.0       7.8
     123.0       1.0
     135.0       1.6
     137.0       1.6
     138.0     100.0
     139.0       2.4
     140.0      96.9
     141.0       2.2
     163.0       1.0
     165.0       1.2

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₅ H₉ Br O₂	0.048 g : 0.5 ml CDCl₃
(+-)-2-bromo-3-methylbutyric acid

    Assign.     Shift(ppm)

      A            11.22
      B             4.088
      C             2.26
      D     *1      1.130
      E     *1      1.091

     Hz     ppm     Int.

   1005.05  11.223    272
    370.17   4.134    447
    362.56   4.049    480
    212.68   2.375     61
    206.10   2.302    102
    199.44   2.227    103
    198.50   2.217     72
    192.94   2.155     62
    192.09   2.145     60
    185.51   2.072     31
    104.25   1.165   1000
    100.74   1.125    984
     97.67   1.091    867
     94.17   1.052    829

in CDCl3

CCl4 solution

KBr disc

Liquid film

nujol mull

4880 A,200 M,powder

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