beta-丙氨酸乙酯鹽酸鹽(4244-84-2)紅外圖譜(IR1)

產(chǎn)品名稱:beta-丙氨酸乙酯鹽酸鹽

CAS:4244-84-2

分子式:C5H12ClNO2

分子量: 153.61

InChI:InChI=1S/C5H11NO2.ClH/c1-2-8-5(7)3-4-6;/h2-4,6H2,1H3;1H

InChIKey: RJCGNNHKSNIUAT-UHFFFAOYSA-N

Smiles:C(=O)(OCC)CCN.Cl

Mass

MS-IW-6984          
beta-alanine ethyl ester hydrochloride
C5H11NO2 HCl        (Mass of molecular ion:    117)

   Source Temperature: 150 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      14.0       1.7
      15.0       3.9
      17.0       2.4
      18.0      12.1
      26.0       5.5
      27.0      15.3
      28.0      22.4
      29.0      20.6
      30.0     100.0
      31.0       7.6
      35.0       6.3
      36.0      79.7
      37.0       2.1
      38.0      32.9
      40.0       1.3
      41.0       3.6
      42.0      18.7
      43.0      54.2
      44.0      16.9
      45.0       7.3
      46.0       4.3
      55.0       5.9
      56.0       1.1
      57.0       2.1
      60.0      27.4
      61.0       5.5
      70.0      28.7
      71.0       2.2
      72.0      44.6
      73.0       4.2
      74.0       6.0
      75.0       1.7
      88.0      10.4
      89.0       2.0
     102.0       2.3
     116.0       1.6
     117.0      31.2
     118.0       6.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₅ H₁₁ N O₂	0.040 g : 0.5 ml CDCl₃
beta-alanine ethyl ester hydrochloride

    Assign.     Shift(ppm)

      A             8.15
      B             4.178
      C             3.378
      D             2.934
      E             1.268

     Hz     ppm     Int.

   3255.62   8.147    114
   1680.42   4.205    141
   1673.34   4.188    434
   1666.14   4.169    439
   1659.06   4.152    146
   1358.76   3.400     55
   1358.40   3.399     55
   1352.91   3.386    107
   1347.17   3.371    110
   1341.31   3.357     60
   1179.20   2.951    189
   1172.49   2.934    372
   1165.41   2.917    163
    514.16   1.287    517
    506.96   1.269   1000
    499.88   1.251    501

in CDCl3