1,6-己二醇(629-11-8)質(zhì)譜(MS)

產(chǎn)品名稱:1,6-己二醇

CAS:629-11-8

分子式:C6H14O2

分子量: 118.17

InChI:InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

InChIKey: XXMIOPMDWAUFGU-UHFFFAOYSA-N

Smiles:C(O)CCCCCO

Mass

MS-NW-1473          
1,6-hexanediol
C6H14O2             (Mass of molecular ion:    118)

   Source Temperature: 260 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      15.0       2.8
      18.0       1.6
      19.0       3.4
      26.0       2.0
      27.0      24.3
      28.0       8.9
      29.0      28.6
      30.0       1.7
      31.0      85.7
      32.0       1.0
      38.0       1.0
      39.0      17.1
      40.0       4.0
      41.0      92.4
      42.0     100.0
      43.0      26.8
      44.0      23.9
      45.0      12.8
      49.0       8.8
      51.0       1.1
      53.0       5.7
      54.0      40.0
      55.0      46.2
      56.0      16.4
      57.0      46.3
      58.0       5.3
      59.0       1.8
      62.0       1.3
      67.0      69.6
      68.0      10.6
      69.0      22.9
      70.0      38.1
      71.0      11.9
      72.0      10.1
      81.0       7.1
      82.0      23.5
      83.0       2.4
      88.0       2.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₄ O₂	0.038 g : 0.5 ml CDCl₃
1,6-hexanediol

    Assign.     Shift(ppm)

      A             1.44
      B             1.57
      C             2.42
      D             3.62

     Hz     ppm     Int.

    330.69   3.693    169
    328.38   3.667    101
    327.56   3.658     93
    327.00   3.652     91
    324.44   3.623    572
    318.25   3.554    254
    216.56   2.419   1000
    147.63   1.649     90
    147.31   1.645     89
    146.25   1.633     79
    145.69   1.627     80
    144.94   1.619     77
    144.63   1.615     76
    142.13   1.587    138
    141.38   1.579    143
    141.00   1.575    143
    140.50   1.569    148
    140.13   1.565    144
    139.75   1.561    144
    139.44   1.557    139
    135.94   1.518    160
    135.56   1.514    161
    134.25   1.499    175
    129.06   1.442    325
    124.56   1.391    182
    122.25   1.366    100
    121.88   1.361     99
    120.19   1.343     78
    119.56   1.335     81
    119.00   1.329     79

in CDCl3