13361-34-7

氰乙酸異辛酯(13361-34-7)核磁圖(¹HNMR)

產(chǎn)品名稱:氰乙酸異辛酯

CAS:13361-34-7

分子式:C11H19NO2

分子量: 197.27

InChI:InChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3

InChIKey: ZNYBQVBNSXLZNI-UHFFFAOYSA-N

Smiles:C(OCC(CC)CCCC)(=O)CC#N

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-7189          
2-ethylhexyl cyanoacetate
C11H19NO2           (Mass of molecular ion:    197)

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

      27.0       9.9
      28.0       3.9
      29.0      17.4
      31.0       1.2
      38.0       1.2
      39.0      10.6
      40.0       9.5
      41.0      57.6
      42.0      13.4
      43.0      34.9
      44.0       9.6
      53.0       3.4
      54.0       3.2
      55.0      67.2
      56.0      29.1
      57.0     100.0
      58.0       5.9
      67.0       4.4
      68.0      16.6
      69.0      20.7
      70.0      83.4
      71.0      12.7
      72.0       1.3
      81.0       1.5
      82.0       4.3
      83.0      37.9
      84.0      12.6
      85.0       1.0
      86.0       2.4
      97.0       3.2
      98.0       1.6
      99.0       3.3
     110.0       2.1
     111.0       2.2
     112.0      18.1
     113.0       2.3
     114.0       1.2
     126.0       2.1
     138.0       1.0
     140.0       2.8
     154.0       3.3
     168.0       4.1
     169.0       1.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₉ N O₂	0.05 ml : 0.5 ml CDCl₃
2-ethylhexyl cyanoacetate

    Assign.     Shift(ppm)

      A     *1      4.135
      B     *1      4.114
      C             3.492
      D             1.628
      E             1.382
      F             1.32
      G             1.30
      J             0.90

     Hz     ppm     Int.

   1663.57   4.163     33
   1657.96   4.149     43
   1652.83   4.136    251
   1650.02   4.129    249
   1647.09   4.122    248
   1644.04   4.114    239
   1639.16   4.102     38
   1633.18   4.087     38
   1400.27   3.504     35
   1399.29   3.502     42
   1395.51   3.492   1000
    656.74   1.644     51
    650.63   1.628     73
    644.65   1.614     61
    567.38   1.420     64
    559.81   1.401    199
    553.22   1.385    198
    552.37   1.383    215
    545.90   1.366    201
    538.57   1.348    103
    535.03   1.339     74
    531.74   1.331    120
    528.69   1.323    150
    526.61   1.318    219
    525.63   1.316    220
    522.71   1.308    269
    520.75   1.304    306
    518.80   1.299    373
    517.33   1.295    257
    513.55   1.285    143
    508.79   1.274     66
    506.23   1.267     48
    369.26   0.924    442
    367.31   0.920    193
    361.82   0.906    797
    360.35   0.902    540
    354.13   0.887    422

in CDCl3