28659-81-6

S-2-氯-4-甲基戊酸(28659-81-6)核磁图(¹³CNMR)

产品名称:S-2-氯-4-甲基戊酸

CAS:28659-81-6

分子式:C6H11ClO2

分子量: 150.6

InChI:InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1

InChIKey: CBQBIPRPIHIKPW-YFKPBYRVSA-N

Smiles:C(O)(=O)[C@@H](Cl)CC(C)C

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-7542          
(S)-2-chloro-4-methylvaleric acid
C6H11ClO2           (Mass of molecular ion:    150)

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

      15.0       1.4
      18.0       2.4
      26.0       2.6
      27.0      26.5
      28.0       8.4
      29.0      20.5
      31.0       1.3
      35.0       1.9
      36.0      18.6
      37.0       1.2
      38.0       6.3
      39.0      20.7
      40.0       4.2
      41.0      60.4
      42.0      16.3
      43.0      78.8
      44.0      13.6
      45.0      10.1
      50.0       2.2
      51.0       3.8
      52.0       1.4
      53.0      14.8
      54.0       2.4
      55.0      39.0
      56.0      10.6
      57.0     100.0
      58.0       9.1
      59.0      17.2
      60.0       1.9
      61.0       1.0
      62.0       1.8
      63.0       1.8
      65.0       1.6
      67.0       6.5
      68.0       4.3
      69.0      30.9
      70.0       8.1
      71.0       9.7
      72.0       1.8
      73.0      82.8
      74.0       3.2
      75.0       1.4
      76.0       2.9
      78.0       1.0
      81.0       7.2
      87.0      11.4
      88.0       1.5
      89.0       3.4
      91.0       1.3
      94.0      43.7
      95.0       2.5
      96.0      14.9
      97.0       3.3
      98.0       1.1
      99.0      26.0
     100.0       1.6
     107.0       3.4
     108.0       3.4
     109.0       1.6
     110.0       1.1
     113.0       2.3
     114.0       7.1
     115.0      20.0
     116.0       1.4
     135.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₆ H₁₁ Cl O₂	0.05 ml : 0.5 ml CDCl₃
(S)-2-chloro-4-methylvaleric acid

    Assign.     Shift(ppm)

      A            10.8
      B             4.353
      C             1.88
      D     *1      0.984
      E     *1      0.948

     Hz     ppm     Int.

   4322.73  10.817     87
   1747.23   4.372    200
   1745.76   4.369     75
   1743.56   4.363     67
   1740.45   4.355    335
   1738.25   4.350     87
   1735.69   4.344     75
   1733.85   4.339     89
   1732.57   4.336    212
    763.80   1.912     44
    761.61   1.906     33
    759.23   1.900     75
    757.58   1.896    104
    754.10   1.887    342
    752.08   1.882    459
    750.62   1.879    399
    746.95   1.870    457
    744.94   1.864    455
    739.81   1.852     77
    738.16   1.848     63
    735.23   1.840     32
    404.25   1.012     38
    396.74   0.993    897
    393.44   0.985    416
    390.14   0.977    960
    382.45   0.957    928
    379.34   0.950    432
    376.04   0.941   1000
    368.53   0.923     44

in CDCl3