822-06-0

六亚甲基二异氰酸酯(822-06-0)红外图谱(IR2)

产品名称:六亚甲基二异氰酸酯

CAS:822-06-0

分子式:C8H12N2O2

分子量: 168.19

InChI:InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2

InChIKey: RRAMGCGOFNQTLD-UHFFFAOYSA-N

Smiles:C(N=C=O)CCCCCN=C=O

Mass

MS-NW-0590          
hexamethylene diisocyanate
C8H12N2O2           (Mass of molecular ion:    168)

   Source Temperature: 290 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      15.0       5.6
      18.0       2.6
      26.0       2.2
      27.0      15.4
      28.0      19.5
      29.0      12.5
      30.0       6.3
      39.0      12.7
      40.0       3.7
      41.0     100.0
      42.0      16.2
      43.0      70.9
      44.0       4.5
      53.0       4.9
      54.0      16.8
      55.0      20.9
      56.0      90.3
      57.0       3.1
      58.0       8.6
      67.0      19.2
      68.0       6.4
      69.0      33.8
      70.0      10.3
      71.0       1.4
      80.0       2.7
      81.0       3.6
      82.0      10.1
      83.0       3.7
      84.0      11.3
      85.0      52.2
      86.0       2.8
      96.0       3.5
      97.0      13.2
      98.0      25.4
      99.0      45.9
     100.0       2.8
     110.0       1.2
     111.0       1.2
     112.0       3.0
     113.0       4.1
     123.0       1.1
     124.0       5.8
     125.0       3.7
     126.0       8.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₂ N₂ O₂	0.04 ml : 0.5 ml CDCl₃
hexamethylene diisocyanate

    Assign.     Shift(ppm)

      A             3.304
      B             1.60
      C             1.44

     Hz     ppm     Int.

    303.06   3.384    292
    296.63   3.313   1000
    293.25   3.275     72
    290.31   3.242    488
    158.06   1.765     41
    154.56   1.726     73
    152.44   1.703    124
    151.31   1.690    107
    149.69   1.672     94
    146.81   1.640    206
    145.81   1.629    188
    144.50   1.614    181
    142.00   1.586    170
    140.88   1.574    206
    139.06   1.553    224
    133.69   1.493    281
    131.63   1.470    376
    129.88   1.451    314
    128.13   1.431    249
    127.06   1.419    247
    124.13   1.386    159
    121.81   1.361    127
    121.13   1.353    123
    119.63   1.336     91
    117.69   1.315     64

in CDCl3