928-97-2

反式-3-己烯-1-醇(928-97-2)質(zhì)譜(MS)

產(chǎn)品名稱:反式-3-己烯-1-醇

CAS:928-97-2

分子式:C6H12O

分子量: 100.16

InChI:InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+

InChIKey: UFLHIIWVXFIJGU-ONEGZZNKSA-N

Smiles:C(O)C/C=C/CC

Mass

MS-NW-8553          
trans-3-hexen-1-ol
C6H12O              (Mass of molecular ion:    100)

   Source Temperature: 260 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      26.0       1.2
      27.0      14.0
      28.0       2.8
      29.0      12.5
      31.0      18.2
      38.0       1.7
      39.0      19.8
      40.0       3.4
      41.0     100.0
      42.0      22.2
      43.0       6.9
      44.0       6.3
      45.0       1.9
      50.0       1.5
      51.0       2.4
      52.0       1.0
      53.0       8.8
      54.0       7.9
      55.0      37.5
      56.0       5.9
      57.0      12.2
      58.0       1.3
      65.0       1.8
      67.0      50.7
      68.0       6.7
      69.0      39.9
      70.0      13.1
      71.0       2.1
      72.0       2.8
      81.0       4.1
      82.0      38.0
      83.0       3.5
     100.0       2.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₆ H₁₂ O	0.05 ml : 0.5 ml CDCl₃
trans-3-hexen-1-ol

    Assign.     Shift(ppm)

      A             5.577
      B             5.388
      C             3.601
      D             2.64
      E             2.251
      F             2.029
      G             0.979
     
     ASSIGNED BY C-H COSY.

     Hz     ppm     Int.

   2245.36   5.619     30
   2244.02   5.615     52
   2242.80   5.612     33
   2239.01   5.603     56
   2237.79   5.600     98
   2236.45   5.597     59
   2232.79   5.587     35
   2231.45   5.584     57
   2230.10   5.581     65
   2228.76   5.577     76
   2227.42   5.574     50
   2223.75   5.565     79
   2222.41   5.561    142
   2221.19   5.558     85
   2217.41   5.549     43
   2216.19   5.546     76
   2214.97   5.543     46
   2167.60   5.424     42
   2166.14   5.421     72
   2164.67   5.417     44
   2160.64   5.407     77
   2159.18   5.403    135
   2157.71   5.399     80
   2153.81   5.390     47
   2152.22   5.386     93
   2150.76   5.382     85
   2149.41   5.379     37
   2145.39   5.369     54
   2143.92   5.365     94
   2142.46   5.361     56
   2138.43   5.351     30
   2136.96   5.348     51
   2135.50   5.344     30
   1445.68   3.618    361
   1439.09   3.601    656
   1432.50   3.585    377
   1055.05   2.640    284
    910.64   2.279     58
    909.67   2.277    108
    908.45   2.274    110
    907.47   2.271     65
    902.95   2.260    246
    901.86   2.257    261
    896.24   2.243    247
    895.14   2.240    260
    890.75   2.229     55
    889.65   2.227    100
    888.55   2.224    102
    825.68   2.067     55
    824.46   2.063     56
    823.36   2.061     38
    819.34   2.051    111
    818.24   2.048    167
    817.02   2.045    151
    815.92   2.042     84
    811.89   2.032    186
    810.67   2.029    243
    809.45   2.026    193
    805.54   2.016     82
    804.44   2.013    155
    803.22   2.010    176
    802.12   2.008    117
    798.22   1.998     35
    797.12   1.995     55
    795.78   1.992     53
    794.68   1.989     30
    398.80   0.998    599
    391.24   0.979   1000
    383.79   0.961    593

in CDCl3