3153-37-5

4-氯丁酸甲酯(3153-37-5)核磁图(¹³CNMR)

产品名称:4-氯丁酸甲酯

CAS:3153-37-5

分子式:C5H9ClO2

分子量: 136.58

InChI:InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3

InChIKey: ZZUYIRISBMWFMV-UHFFFAOYSA-N

Smiles:C(OC)(=O)CCCCl

Mass

MS-NW-3276          
methyl 4-chlorobutyrate
C5H9ClO2            (Mass of molecular ion:    136)

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

      14.0       1.0
      15.0      17.3
      26.0       1.8
      27.0       8.3
      28.0       3.2
      29.0       2.9
      31.0       2.9
      38.0       1.6
      39.0      10.7
      40.0       1.8
      41.0      43.7
      42.0       7.7
      43.0      23.7
      44.0       1.9
      45.0       1.2
      49.0       5.7
      51.0       1.9
      55.0       3.7
      59.0      22.4
      69.0       1.8
      74.0     100.0
      75.0       4.0
      76.0       1.2
      77.0      14.5
      78.0       1.1
      79.0       4.6
     101.0       5.4
     105.0      32.9
     106.0       1.7
     107.0      10.9

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₅ H₉ Cl O₂	0.04 ml : 0.5 ml CDCl₃
methyl 4-chlorobutyrate

    Assign.     Shift(ppm)

      A             3.688
      B             3.604
      C             2.50
      D             2.10

     Hz     ppm     Int.

    330.31   3.689   1000
    329.06   3.675    179
    322.81   3.605    300
    316.63   3.536    159
    233.19   2.604     43
    231.69   2.587     44
    226.44   2.529     56
    224.69   2.509    128
    218.69   2.442    101
    218.00   2.435     94
    200.88   2.243     38
    199.44   2.227     37
    194.00   2.167    102
    191.75   2.142     26
    187.56   2.095    105
    185.69   2.074     47
    181.25   2.024     60
    179.56   2.005     27
    179.06   2.000     35

in CDCl3