108-03-2

1-硝基丙烷(108-03-2)质谱(MS)

产品名称:1-硝基丙烷

CAS:108-03-2

分子式:C3H7NO2

分子量: 89.09

InChI:InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3

InChIKey: JSZOAYXJRCEYSX-UHFFFAOYSA-N

Smiles:C([N+]([O-])=O)CC

Mass

MS-NW-4918          
1-nitropropane
C3H7NO2             (Mass of molecular ion:     89)

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

      15.0       4.1
      18.0       3.1
      26.0       4.8
      27.0      71.5
      28.0       6.6
      29.0       5.0
      30.0       8.3
      31.0       3.0
      37.0       1.2
      38.0       2.3
      39.0      19.3
      40.0       3.8
      41.0      79.3
      42.0      16.1
      43.0     100.0
      44.0       3.7
      46.0       2.3
      54.0       2.1
      57.0       1.3
      61.0       1.1
      72.0       1.0

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	89.56 MHz
C₃ H₇ N O₂	0.05 ml : 0.5 ml CDCl₃
1-nitropropane

    Assign.     Shift(ppm)

      A             4.361
      B             2.033
      C             1.029

     Hz     ppm     Int.

    397.63   4.440    361
    390.75   4.363    742
    387.19   4.324     27
    383.88   4.287    415
    201.19   2.247     23
    193.81   2.165    109
    186.81   2.086    209
    184.13   2.056     32
    183.13   2.045     28
    179.50   2.005    230
    172.50   1.927    144
    165.69   1.851     37
    165.19   1.845     37
     99.13   1.107    509
     96.13   1.074     46
     92.06   1.028   1000
     91.50   1.022    720
     87.44   0.977     37
     84.38   0.943    368
     83.75   0.936    226

¹H NMR	300 MHz
C₃ H₇ N O₂	in CCl₄
1-nitropropane

    Parameter     ppm  Hz

      D(A)         4.28
      D(B)         2.02
      D(C)         1.03
       J(A,B)          6.8
       J(A,C)          0.0
       J(B,C)          7.5
     
     CAVANAUGH,J.R. & DAILEY,B.P. J.CHEM.PHYS. 34, 1094 (1961)

     Hz     ppm     Int.

   1290.84   4.303    349
   1284.04   4.280    712
   1277.25   4.257    363
    624.15   2.080     40
    616.71   2.056    143
    609.82   2.033    280
    602.38   2.008    287
    595.49   1.985    147
    588.08   1.960     45
    316.42   1.055    513
    308.92   1.030   1000
    301.42   1.005    458

in CDCl3